REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2mpr_1_A DATA FIRST_RESID 1 DATA SEQUENCE VDFHGYARSG IGWTGSGGEQ QcFQATGAQS KYRLGNEcET YAELKLGQEV DATA SEQUENCE WKEGDKSFYF DTNVAYSVNQ QNDWESTDPA FREANVQGKN LIEWLPGSTI DATA SEQUENCE WAGKRFYQRH DVHMIDFYYW DISGPGAGIE NIDLGFGKLS LAATRSTEAG DATA SEQUENCE GSYTFSSQNI YDEVKDTAND VFDVRLAGLQ TNPDGVLELG VDYGRANTTD DATA SEQUENCE GYKLADGASK DGWMFTAEHT QSMLKGYNKF VVQYATDAMT TQGKGQARGS DATA SEQUENCE DGSSSFTEXX XXXXKINYAN KVINNNGNMW RILDHGAISL GDKWDLMYVG DATA SEQUENCE MYQNIDWDNN LGTEWWTVGV RPMYKWTPIM STLLEVGYDN VKSQQTGDRN DATA SEQUENCE NQYKITLAQQ WQAGDSIWSR PAIRIFATYA KWDEKWGYIK DGDNISRYAA DATA SEQUENCE ATNSGISTNS RGDSDEWTFG AQMEIWW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.155 176.094 0.102 0.000 1.182 1 V CA 0.000 62.347 62.300 0.078 0.000 1.235 1 V CB 0.000 31.862 31.823 0.064 0.000 1.184 2 D N 5.549 126.025 120.400 0.127 0.000 2.249 2 D HA 0.418 5.059 4.640 0.001 0.000 0.246 2 D C -0.801 175.560 176.300 0.101 0.000 1.114 2 D CA 0.300 54.364 54.000 0.107 0.000 0.854 2 D CB 1.614 42.564 40.800 0.249 0.000 1.132 2 D HN 0.416 nan 8.370 nan 0.000 0.461 3 F N 4.113 123.940 119.950 -0.206 0.000 2.426 3 F HA 0.327 4.854 4.527 0.001 0.000 0.348 3 F C -0.657 175.033 175.800 -0.183 0.000 1.124 3 F CA -0.385 57.594 58.000 -0.034 0.000 1.008 3 F CB 0.656 39.726 39.000 0.116 0.000 1.139 3 F HN 0.261 nan 8.300 nan 0.000 0.452 4 H N 2.599 121.532 119.070 -0.229 0.000 2.960 4 H HA 0.834 5.391 4.556 0.001 0.000 0.338 4 H C 0.026 174.558 175.328 -1.327 0.000 1.261 4 H CA -0.520 55.014 56.048 -0.857 0.000 1.136 4 H CB 1.656 31.159 29.762 -0.430 0.000 1.875 4 H HN 0.835 nan 8.280 nan 0.000 0.550 5 G N -0.593 107.232 108.800 -1.625 0.000 2.368 5 G HA2 0.246 4.206 3.960 0.001 0.000 0.269 5 G HA3 0.246 4.206 3.960 0.001 0.000 0.269 5 G C -2.356 171.945 174.900 -0.998 0.000 1.291 5 G CA -0.541 43.793 45.100 -1.276 0.000 0.903 5 G HN 0.579 nan 8.290 nan 0.000 0.483 6 Y N -0.008 119.988 120.300 -0.506 0.000 2.552 6 Y HA 0.761 5.311 4.550 0.001 0.000 0.337 6 Y C -0.782 175.328 175.900 0.350 0.000 1.094 6 Y CA 0.042 58.205 58.100 0.105 0.000 1.028 6 Y CB 1.793 40.395 38.460 0.237 0.000 1.321 6 Y HN 1.851 nan 8.280 nan 0.000 0.456 7 A N 4.923 127.457 122.820 -0.478 0.000 2.594 7 A HA 0.854 5.175 4.320 0.001 0.000 0.296 7 A C -1.817 175.541 177.584 -0.377 0.000 1.061 7 A CA -0.919 50.994 52.037 -0.206 0.000 0.689 7 A CB 1.686 20.741 19.000 0.093 0.000 1.280 7 A HN 0.951 nan 8.150 nan 0.000 0.406 8 R N 0.022 120.488 120.500 -0.057 0.000 2.651 8 R HA 0.901 5.242 4.340 0.001 0.000 0.278 8 R C -0.967 175.384 176.300 0.086 0.000 1.010 8 R CA -0.422 55.701 56.100 0.038 0.000 0.896 8 R CB 1.992 32.409 30.300 0.194 0.000 1.211 8 R HN 0.977 nan 8.270 nan 0.000 0.456 9 S N 0.458 116.196 115.700 0.063 0.000 2.543 9 S HA 0.839 5.310 4.470 0.001 0.000 0.274 9 S C -1.227 173.407 174.600 0.056 0.000 1.149 9 S CA 0.081 58.312 58.200 0.052 0.000 0.866 9 S CB 1.839 65.052 63.200 0.022 0.000 1.111 9 S HN 1.139 nan 8.310 nan 0.000 0.457 10 G N 1.652 110.478 108.800 0.043 0.000 2.490 10 G HA2 0.629 4.589 3.960 0.001 0.000 0.308 10 G HA3 0.629 4.589 3.960 0.001 0.000 0.308 10 G C -2.066 172.819 174.900 -0.025 0.000 1.286 10 G CA -0.324 44.806 45.100 0.050 0.000 0.825 10 G HN 1.009 nan 8.290 nan 0.000 0.479 11 I N -0.293 120.234 120.570 -0.071 0.000 2.722 11 I HA 0.762 4.932 4.170 0.001 0.000 0.295 11 I C -0.170 175.679 176.117 -0.447 0.000 1.161 11 I CA -0.561 60.565 61.300 -0.291 0.000 1.032 11 I CB 2.060 39.868 38.000 -0.320 0.000 1.244 11 I HN 1.061 nan 8.210 nan 0.000 0.421 12 G N 5.859 114.236 108.800 -0.704 0.000 2.690 12 G HA2 0.552 4.512 3.960 0.001 0.000 0.291 12 G HA3 0.552 4.512 3.960 0.001 0.000 0.291 12 G C -2.360 171.947 174.900 -0.989 0.000 1.403 12 G CA -0.495 44.205 45.100 -0.666 0.000 0.864 12 G HN 0.550 nan 8.290 nan 0.000 0.480 13 W N 0.030 120.966 121.300 -0.606 0.000 2.936 13 W HA 0.510 5.170 4.660 0.001 0.000 0.338 13 W C -0.683 175.407 176.519 -0.714 0.000 1.121 13 W CA -0.592 56.331 57.345 -0.704 0.000 1.209 13 W CB 2.538 31.387 29.460 -1.019 0.000 1.420 13 W HN 0.421 nan 8.180 nan 0.000 0.516 14 T N 1.297 115.721 114.554 -0.217 0.000 2.799 14 T HA 0.225 4.575 4.350 0.001 0.000 0.286 14 T C 1.288 175.822 174.700 -0.276 0.000 0.973 14 T CA 0.003 61.988 62.100 -0.193 0.000 1.035 14 T CB 1.701 70.539 68.868 -0.051 0.000 0.932 14 T HN 0.624 nan 8.240 nan 0.000 0.469 15 G N 2.151 110.557 108.800 -0.656 0.000 2.505 15 G HA2 -0.267 3.693 3.960 0.001 0.000 0.220 15 G HA3 -0.267 3.693 3.960 0.001 0.000 0.220 15 G C 1.675 176.513 174.900 -0.104 0.000 1.145 15 G CA 1.306 45.896 45.100 -0.850 0.000 0.761 15 G HN 0.761 nan 8.290 nan 0.000 0.571 16 S N -0.573 115.115 115.700 -0.019 0.000 2.603 16 S HA 0.464 4.935 4.470 0.001 0.000 0.220 16 S C 0.923 175.568 174.600 0.075 0.000 0.967 16 S CA 0.618 58.872 58.200 0.090 0.000 0.920 16 S CB 0.028 63.296 63.200 0.115 0.000 0.773 16 S HN 1.582 nan 8.310 nan 0.000 0.529 17 G N -1.015 107.814 108.800 0.049 0.000 2.316 17 G HA2 0.513 4.474 3.960 0.001 0.000 0.468 17 G HA3 0.513 4.474 3.960 0.001 0.000 0.468 17 G C 0.024 174.953 174.900 0.049 0.000 1.523 17 G CA -0.395 44.743 45.100 0.064 0.000 0.972 17 G HN 1.538 nan 8.290 nan 0.000 0.667 18 G N 0.271 109.112 108.800 0.068 0.000 2.752 18 G HA2 0.251 4.211 3.960 0.001 0.000 0.234 18 G HA3 0.251 4.211 3.960 0.001 0.000 0.234 18 G C 0.255 175.142 174.900 -0.021 0.000 1.367 18 G CA 0.826 45.947 45.100 0.036 0.000 0.879 18 G HN 1.954 nan 8.290 nan 0.000 0.563 19 E N 0.200 120.344 120.200 -0.092 0.000 2.468 19 E HA 0.326 4.677 4.350 0.001 0.000 0.263 19 E C 1.037 177.517 176.600 -0.199 0.000 1.192 19 E CA 0.436 56.711 56.400 -0.208 0.000 1.016 19 E CB 0.284 29.881 29.700 -0.173 0.000 0.980 19 E HN 0.775 nan 8.360 nan 0.000 0.467 20 Q N 0.479 120.121 119.800 -0.264 0.000 2.392 20 Q HA -0.023 4.318 4.340 0.001 0.000 0.262 20 Q C -0.703 175.185 176.000 -0.187 0.000 1.003 20 Q CA 0.248 55.929 55.803 -0.203 0.000 0.888 20 Q CB 0.521 29.156 28.738 -0.172 0.000 1.260 20 Q HN 0.438 nan 8.270 nan 0.000 0.435 21 Q N 1.519 121.183 119.800 -0.228 0.000 2.377 21 Q HA 0.470 4.810 4.340 0.001 0.000 0.271 21 Q C -1.467 174.086 176.000 -0.744 0.000 1.077 21 Q CA -0.817 54.774 55.803 -0.354 0.000 0.820 21 Q CB 2.387 30.988 28.738 -0.230 0.000 1.347 21 Q HN 0.674 nan 8.270 nan 0.000 0.444 22 c N 1.747 119.921 118.600 -0.710 0.000 2.411 22 c HA 0.630 5.200 4.570 0.001 0.000 0.330 22 c C -0.975 172.609 174.090 -0.843 0.000 1.224 22 c CA -0.685 55.176 56.329 -0.781 0.000 1.770 22 c CB -0.003 42.292 42.510 -0.358 0.000 2.297 22 c HN 0.637 nan 8.230 nan 0.000 0.507 23 F N 2.280 122.169 119.950 -0.100 0.000 2.402 23 F HA 0.587 5.114 4.527 0.001 0.000 0.355 23 F C 0.208 175.917 175.800 -0.152 0.000 1.123 23 F CA -0.428 57.459 58.000 -0.188 0.000 1.021 23 F CB 0.687 39.601 39.000 -0.144 0.000 1.160 23 F HN 0.510 nan 8.300 nan 0.000 0.451 24 Q N 2.254 122.005 119.800 -0.082 0.000 2.323 24 Q HA 0.756 5.096 4.340 0.001 0.000 0.271 24 Q C -1.089 174.803 176.000 -0.179 0.000 1.048 24 Q CA -0.982 54.763 55.803 -0.097 0.000 0.792 24 Q CB 2.173 30.838 28.738 -0.120 0.000 1.280 24 Q HN 0.848 nan 8.270 nan 0.000 0.441 25 A N 2.943 125.674 122.820 -0.149 0.000 2.492 25 A HA 0.238 4.558 4.320 0.001 0.000 0.254 25 A C 0.012 177.424 177.584 -0.285 0.000 1.091 25 A CA 0.084 51.997 52.037 -0.207 0.000 0.768 25 A CB 0.120 19.040 19.000 -0.134 0.000 1.028 25 A HN 0.753 nan 8.150 nan 0.000 0.498 26 T N 2.342 116.688 114.554 -0.347 0.000 2.831 26 T HA 0.403 4.754 4.350 0.001 0.000 0.291 26 T C 1.553 175.973 174.700 -0.467 0.000 0.981 26 T CA 1.475 63.342 62.100 -0.388 0.000 1.174 26 T CB 0.313 68.883 68.868 -0.497 0.000 0.929 26 T HN 1.930 nan 8.240 nan 0.000 0.532 27 G N 2.250 110.915 108.800 -0.225 0.000 2.259 27 G HA2 -0.062 3.899 3.960 0.001 0.000 0.217 27 G HA3 -0.062 3.899 3.960 0.001 0.000 0.217 27 G C 0.286 174.980 174.900 -0.343 0.000 1.001 27 G CA -0.171 44.892 45.100 -0.061 0.000 0.627 27 G HN 1.133 nan 8.290 nan 0.000 0.501 28 A N 0.239 122.705 122.820 -0.590 0.000 2.354 28 A HA 0.694 5.014 4.320 0.001 0.000 0.269 28 A C 0.957 178.007 177.584 -0.890 0.000 1.109 28 A CA 0.619 51.929 52.037 -1.212 0.000 0.800 28 A CB 0.435 18.936 19.000 -0.832 0.000 1.045 28 A HN 0.413 nan 8.150 nan 0.000 0.489 29 Q N 0.399 119.477 119.800 -1.203 0.000 2.320 29 Q HA 0.129 4.470 4.340 0.001 0.000 0.201 29 Q C 0.194 176.180 176.000 -0.023 0.000 0.910 29 Q CA 0.603 56.200 55.803 -0.343 0.000 0.946 29 Q CB 0.034 28.795 28.738 0.038 0.000 1.062 29 Q HN 0.885 nan 8.270 nan 0.000 0.503 30 S N -0.154 115.502 115.700 -0.074 0.000 2.727 30 S HA 0.627 5.098 4.470 0.001 0.000 0.278 30 S C -1.509 173.089 174.600 -0.003 0.000 1.186 30 S CA -1.124 57.117 58.200 0.069 0.000 0.836 30 S CB 1.742 65.056 63.200 0.190 0.000 1.186 30 S HN 0.183 nan 8.310 nan 0.000 0.499 31 K N -0.486 119.885 120.400 -0.048 0.000 2.532 31 K HA 0.536 4.856 4.320 0.001 0.000 0.265 31 K C -2.010 174.500 176.600 -0.150 0.000 0.948 31 K CA -0.976 55.284 56.287 -0.044 0.000 0.842 31 K CB 0.777 33.279 32.500 0.003 0.000 1.392 31 K HN 0.560 nan 8.250 nan 0.000 0.436 32 Y N 2.424 122.777 120.300 0.090 0.000 2.587 32 Y HA 0.053 4.603 4.550 0.001 0.000 0.344 32 Y C 1.734 177.664 175.900 0.050 0.000 1.061 32 Y CA -0.003 58.147 58.100 0.082 0.000 1.370 32 Y CB 0.880 39.412 38.460 0.120 0.000 1.163 32 Y HN 0.696 nan 8.280 nan 0.000 0.527 33 R N 2.315 122.847 120.500 0.053 0.000 2.115 33 R HA -0.010 4.331 4.340 0.001 0.000 0.226 33 R C 0.360 176.664 176.300 0.006 0.000 1.100 33 R CA 0.379 56.486 56.100 0.012 0.000 0.980 33 R CB -0.119 30.155 30.300 -0.043 0.000 0.875 33 R HN 0.519 nan 8.270 nan 0.000 0.445 34 L N 2.895 124.146 121.223 0.048 0.000 2.667 34 L HA -0.022 4.319 4.340 0.001 0.000 0.278 34 L C 0.335 177.118 176.870 -0.145 0.000 1.217 34 L CA 1.620 56.460 54.840 0.000 0.000 0.935 34 L CB 0.091 42.200 42.059 0.084 0.000 1.193 34 L HN 0.858 nan 8.230 nan 0.000 0.493 35 G N 3.830 112.349 108.800 -0.469 0.000 2.341 35 G HA2 -0.342 3.618 3.960 0.001 0.000 0.292 35 G HA3 -0.342 3.618 3.960 0.001 0.000 0.292 35 G C 0.379 174.971 174.900 -0.514 0.000 1.021 35 G CA 0.817 45.198 45.100 -1.198 0.000 0.905 35 G HN 0.829 nan 8.290 nan 0.000 0.508 36 N N -0.347 118.193 118.700 -0.265 0.000 2.527 36 N HA 0.155 4.895 4.740 0.001 0.000 0.279 36 N C -0.518 174.924 175.510 -0.113 0.000 1.571 36 N CA -0.113 52.867 53.050 -0.116 0.000 0.858 36 N CB 0.623 39.121 38.487 0.018 0.000 1.422 36 N HN 0.557 nan 8.380 nan 0.000 0.491 37 E N -0.276 119.855 120.200 -0.115 0.000 2.199 37 E HA 0.380 4.731 4.350 0.001 0.000 0.265 37 E C -0.465 176.105 176.600 -0.050 0.000 0.882 37 E CA -0.579 55.787 56.400 -0.057 0.000 0.759 37 E CB 1.517 31.216 29.700 -0.001 0.000 1.148 37 E HN 0.197 nan 8.360 nan 0.000 0.412 38 c N 3.389 121.955 118.600 -0.057 0.000 2.742 38 c HA 0.190 4.761 4.570 0.001 0.000 0.283 38 c C -0.089 173.984 174.090 -0.028 0.000 1.451 38 c CA -0.346 55.945 56.329 -0.062 0.000 1.785 38 c CB -1.145 41.298 42.510 -0.113 0.000 2.664 38 c HN 0.624 nan 8.230 nan 0.000 0.544 39 E N -0.988 119.223 120.200 0.019 0.000 2.449 39 E HA 0.313 4.664 4.350 0.001 0.000 0.278 39 E C -1.456 175.205 176.600 0.101 0.000 0.992 39 E CA -0.377 56.055 56.400 0.052 0.000 0.807 39 E CB 0.902 30.645 29.700 0.073 0.000 1.350 39 E HN -0.067 nan 8.360 nan 0.000 0.462 40 T N 1.776 116.394 114.554 0.107 0.000 2.733 40 T HA 0.376 4.726 4.350 0.001 0.000 0.294 40 T C -1.341 173.486 174.700 0.212 0.000 0.956 40 T CA -0.243 61.931 62.100 0.124 0.000 0.987 40 T CB -0.284 68.618 68.868 0.057 0.000 0.920 40 T HN 0.364 nan 8.240 nan 0.000 0.470 41 Y N 2.517 122.909 120.300 0.154 0.000 2.409 41 Y HA 0.664 5.214 4.550 0.001 0.000 0.343 41 Y C -0.843 175.222 175.900 0.274 0.000 0.973 41 Y CA -1.015 57.216 58.100 0.219 0.000 1.064 41 Y CB 1.277 39.891 38.460 0.258 0.000 1.207 41 Y HN 0.732 nan 8.280 nan 0.000 0.452 42 A N 4.892 127.457 122.820 -0.425 0.000 2.517 42 A HA 0.638 4.959 4.320 0.001 0.000 0.297 42 A C -1.704 175.795 177.584 -0.142 0.000 1.050 42 A CA -0.845 51.130 52.037 -0.103 0.000 0.694 42 A CB 1.399 20.436 19.000 0.061 0.000 1.277 42 A HN 0.759 nan 8.150 nan 0.000 0.400 43 E N 1.828 122.073 120.200 0.075 0.000 2.185 43 E HA 0.479 4.830 4.350 0.001 0.000 0.261 43 E C -1.324 175.368 176.600 0.153 0.000 0.879 43 E CA -0.420 56.035 56.400 0.091 0.000 0.756 43 E CB 1.904 31.683 29.700 0.130 0.000 1.152 43 E HN 0.566 nan 8.360 nan 0.000 0.416 44 L N 3.811 125.179 121.223 0.242 0.000 2.276 44 L HA 0.433 4.773 4.340 0.001 0.000 0.286 44 L C -0.169 176.835 176.870 0.224 0.000 1.024 44 L CA -0.567 54.489 54.840 0.360 0.000 0.826 44 L CB 0.666 43.017 42.059 0.487 0.000 1.211 44 L HN 0.285 nan 8.230 nan 0.000 0.422 45 K N 5.126 125.610 120.400 0.140 0.000 2.206 45 K HA 0.698 5.018 4.320 0.001 0.000 0.264 45 K C -1.009 175.712 176.600 0.203 0.000 0.967 45 K CA -0.528 55.798 56.287 0.065 0.000 0.844 45 K CB 2.331 34.797 32.500 -0.057 0.000 1.099 45 K HN 0.462 nan 8.250 nan 0.000 0.441 46 L N 2.303 123.600 121.223 0.123 0.000 2.372 46 L HA 0.531 4.872 4.340 0.001 0.000 0.273 46 L C 0.015 176.881 176.870 -0.007 0.000 0.989 46 L CA -0.643 54.280 54.840 0.137 0.000 0.841 46 L CB 1.926 44.067 42.059 0.137 0.000 1.225 46 L HN 0.817 nan 8.230 nan 0.000 0.414 47 G N 2.068 110.883 108.800 0.026 0.000 2.818 47 G HA2 0.738 4.698 3.960 0.001 0.000 0.286 47 G HA3 0.738 4.698 3.960 0.001 0.000 0.286 47 G C -1.879 172.947 174.900 -0.125 0.000 1.364 47 G CA -0.318 44.700 45.100 -0.135 0.000 0.938 47 G HN 0.433 nan 8.290 nan 0.000 0.490 48 Q N -0.893 118.612 119.800 -0.493 0.000 2.503 48 Q HA 0.226 4.567 4.340 0.001 0.000 0.268 48 Q C -1.707 174.007 176.000 -0.477 0.000 0.982 48 Q CA -0.573 55.062 55.803 -0.280 0.000 0.907 48 Q CB 2.337 31.066 28.738 -0.016 0.000 1.467 48 Q HN 0.603 nan 8.270 nan 0.000 0.394 49 E N 2.584 122.763 120.200 -0.036 0.000 2.003 49 E HA 0.165 4.516 4.350 0.001 0.000 0.279 49 E C 0.691 177.379 176.600 0.147 0.000 1.132 49 E CA -0.090 56.418 56.400 0.179 0.000 0.888 49 E CB 0.719 30.607 29.700 0.314 0.000 1.056 49 E HN 0.521 nan 8.360 nan 0.000 0.399 50 V N 2.681 122.695 119.914 0.168 0.000 3.306 50 V HA 0.199 4.319 4.120 0.001 0.000 0.264 50 V C 0.207 176.487 176.094 0.311 0.000 1.149 50 V CA 0.029 62.434 62.300 0.176 0.000 1.143 50 V CB -0.821 31.059 31.823 0.095 0.000 0.767 50 V HN 0.647 nan 8.190 nan 0.000 0.476 51 W N 0.211 121.599 121.300 0.145 0.000 3.571 51 W HA 0.640 5.301 4.660 0.001 0.000 0.294 51 W C -1.211 175.421 176.519 0.189 0.000 1.257 51 W CA -0.801 56.638 57.345 0.157 0.000 1.206 51 W CB 1.337 30.906 29.460 0.182 0.000 1.325 51 W HN -0.104 nan 8.180 nan 0.000 0.546 52 K N 4.089 124.255 120.400 -0.389 0.000 2.550 52 K HA 0.366 4.687 4.320 0.001 0.000 0.252 52 K C -1.805 174.284 176.600 -0.851 0.000 0.943 52 K CA -0.511 55.506 56.287 -0.450 0.000 0.806 52 K CB 2.087 34.496 32.500 -0.151 0.000 1.289 52 K HN 0.553 nan 8.250 nan 0.000 0.435 53 E N 3.220 122.935 120.200 -0.809 0.000 2.542 53 E HA 0.342 4.693 4.350 0.001 0.000 0.298 53 E C -0.095 176.347 176.600 -0.263 0.000 0.980 53 E CA 0.263 56.309 56.400 -0.590 0.000 0.792 53 E CB 0.877 30.106 29.700 -0.784 0.000 1.463 53 E HN 0.929 nan 8.360 nan 0.000 0.389 54 G N 4.074 112.774 108.800 -0.167 0.000 2.552 54 G HA2 -0.313 3.647 3.960 0.001 0.000 0.267 54 G HA3 -0.313 3.647 3.960 0.001 0.000 0.267 54 G C 0.436 175.296 174.900 -0.067 0.000 1.174 54 G CA 0.284 45.334 45.100 -0.084 0.000 0.955 54 G HN 0.589 nan 8.290 nan 0.000 0.546 55 D N 1.695 122.073 120.400 -0.037 0.000 2.354 55 D HA 0.112 4.752 4.640 0.001 0.000 0.209 55 D C 0.947 177.238 176.300 -0.016 0.000 1.015 55 D CA 0.593 54.578 54.000 -0.026 0.000 0.867 55 D CB 0.289 41.078 40.800 -0.018 0.000 0.933 55 D HN 0.431 nan 8.370 nan 0.000 0.520 56 K N 1.000 121.402 120.400 0.004 0.000 2.174 56 K HA 0.379 4.700 4.320 0.001 0.000 0.275 56 K C 0.231 176.898 176.600 0.111 0.000 1.015 56 K CA -0.220 56.111 56.287 0.074 0.000 0.933 56 K CB 1.536 34.168 32.500 0.220 0.000 1.025 56 K HN -0.069 nan 8.250 nan 0.000 0.463 57 S N 1.183 116.963 115.700 0.133 0.000 2.588 57 S HA 0.611 5.081 4.470 0.001 0.000 0.269 57 S C -1.448 173.229 174.600 0.129 0.000 1.157 57 S CA -1.059 57.301 58.200 0.266 0.000 0.824 57 S CB 0.691 63.990 63.200 0.164 0.000 1.126 57 S HN 0.363 nan 8.310 nan 0.000 0.464 58 F N 1.235 121.413 119.950 0.381 0.000 2.507 58 F HA 0.570 5.098 4.527 0.001 0.000 0.328 58 F C -0.860 175.108 175.800 0.281 0.000 1.136 58 F CA -0.559 57.604 58.000 0.271 0.000 0.930 58 F CB 1.766 40.878 39.000 0.188 0.000 1.166 58 F HN 0.771 nan 8.300 nan 0.000 0.436 59 Y N 4.445 124.929 120.300 0.307 0.000 2.352 59 Y HA 0.560 5.110 4.550 0.001 0.000 0.339 59 Y C -1.479 174.589 175.900 0.281 0.000 0.992 59 Y CA -1.486 56.756 58.100 0.237 0.000 1.100 59 Y CB 1.207 39.738 38.460 0.118 0.000 1.192 59 Y HN 0.472 nan 8.280 nan 0.000 0.458 60 F N 6.038 125.753 119.950 -0.391 0.000 2.458 60 F HA 0.525 5.052 4.527 0.001 0.000 0.336 60 F C -1.299 174.345 175.800 -0.261 0.000 1.114 60 F CA -0.729 57.156 58.000 -0.192 0.000 0.987 60 F CB 1.019 39.930 39.000 -0.148 0.000 1.130 60 F HN 0.542 nan 8.300 nan 0.000 0.458 61 D N 2.907 122.888 120.400 -0.699 0.000 2.732 61 D HA 0.537 5.177 4.640 0.001 0.000 0.229 61 D C -1.036 174.835 176.300 -0.716 0.000 1.152 61 D CA -0.021 53.645 54.000 -0.557 0.000 0.854 61 D CB 2.352 43.092 40.800 -0.099 0.000 1.590 61 D HN 0.708 nan 8.370 nan 0.000 0.468 62 T N 0.182 114.411 114.554 -0.541 0.000 2.864 62 T HA 0.717 5.068 4.350 0.001 0.000 0.289 62 T C -0.994 173.496 174.700 -0.349 0.000 1.082 62 T CA -0.844 60.993 62.100 -0.438 0.000 1.009 62 T CB 1.778 70.495 68.868 -0.253 0.000 1.234 62 T HN 0.260 nan 8.240 nan 0.000 0.526 63 N N -0.020 118.440 118.700 -0.400 0.000 2.600 63 N HA 0.394 5.135 4.740 0.001 0.000 0.272 63 N C -2.138 173.216 175.510 -0.259 0.000 1.095 63 N CA -0.409 52.446 53.050 -0.324 0.000 0.993 63 N CB 2.128 40.301 38.487 -0.522 0.000 1.603 63 N HN 0.653 nan 8.380 nan 0.000 0.526 64 V N 1.870 121.747 119.914 -0.062 0.000 2.407 64 V HA 0.850 4.970 4.120 0.001 0.000 0.291 64 V C 0.071 176.093 176.094 -0.121 0.000 1.018 64 V CA -0.809 61.468 62.300 -0.039 0.000 0.842 64 V CB 1.118 32.995 31.823 0.090 0.000 0.996 64 V HN 0.811 nan 8.190 nan 0.000 0.426 65 A N 4.822 127.503 122.820 -0.231 0.000 2.312 65 A HA 0.919 5.239 4.320 0.001 0.000 0.326 65 A C -1.452 175.871 177.584 -0.435 0.000 1.172 65 A CA -0.383 51.521 52.037 -0.222 0.000 0.821 65 A CB 0.837 19.814 19.000 -0.038 0.000 1.166 65 A HN 0.729 nan 8.150 nan 0.000 0.493 66 Y N 0.163 120.352 120.300 -0.184 0.000 2.442 66 Y HA 0.628 5.178 4.550 0.001 0.000 0.344 66 Y C 0.358 176.195 175.900 -0.105 0.000 0.976 66 Y CA -0.493 57.546 58.100 -0.101 0.000 1.040 66 Y CB 2.618 41.029 38.460 -0.082 0.000 1.228 66 Y HN 0.568 nan 8.280 nan 0.000 0.451 67 S N 2.979 118.783 115.700 0.174 0.000 2.733 67 S HA 0.793 5.264 4.470 0.001 0.000 0.294 67 S C -1.340 173.345 174.600 0.141 0.000 1.149 67 S CA -0.556 57.777 58.200 0.221 0.000 1.034 67 S CB 0.211 63.585 63.200 0.290 0.000 1.015 67 S HN 0.631 nan 8.310 nan 0.000 0.486 68 V N 2.964 122.946 119.914 0.113 0.000 3.040 68 V HA 0.670 4.790 4.120 0.001 0.000 0.312 68 V C 0.261 176.384 176.094 0.049 0.000 1.115 68 V CA -0.997 61.341 62.300 0.062 0.000 0.998 68 V CB 1.989 33.829 31.823 0.027 0.000 1.042 68 V HN 0.732 nan 8.190 nan 0.000 0.433 69 N N 1.311 120.026 118.700 0.026 0.000 2.461 69 N HA -0.017 4.723 4.740 0.001 0.000 0.188 69 N C 0.741 176.245 175.510 -0.010 0.000 1.134 69 N CA 0.855 53.910 53.050 0.008 0.000 0.878 69 N CB -0.086 38.400 38.487 -0.001 0.000 0.972 69 N HN 1.047 nan 8.380 nan 0.000 0.456 70 Q N -0.227 119.569 119.800 -0.007 0.000 2.431 70 Q HA -0.271 4.069 4.340 0.001 0.000 0.344 70 Q C -0.281 175.694 176.000 -0.042 0.000 1.384 70 Q CA 0.875 56.663 55.803 -0.024 0.000 0.984 70 Q CB -2.270 26.452 28.738 -0.027 0.000 1.204 70 Q HN 0.450 nan 8.270 nan 0.000 0.392 71 Q N -0.401 119.384 119.800 -0.026 0.000 2.316 71 Q HA 0.295 4.636 4.340 0.001 0.000 0.235 71 Q C 0.137 176.133 176.000 -0.007 0.000 0.863 71 Q CA 0.157 55.943 55.803 -0.028 0.000 0.939 71 Q CB 0.689 29.418 28.738 -0.015 0.000 1.108 71 Q HN 0.517 nan 8.270 nan 0.000 0.522 72 N N -0.557 118.149 118.700 0.010 0.000 3.106 72 N HA -0.009 4.731 4.740 0.001 0.000 0.253 72 N C -0.402 175.132 175.510 0.040 0.000 1.506 72 N CA -0.227 52.844 53.050 0.035 0.000 0.876 72 N CB 1.504 40.032 38.487 0.068 0.000 1.452 72 N HN -0.122 nan 8.380 nan 0.000 0.542 73 D N -0.182 120.260 120.400 0.069 0.000 2.087 73 D HA -0.103 4.537 4.640 0.001 0.000 0.201 73 D C 0.105 176.462 176.300 0.095 0.000 0.980 73 D CA 1.025 55.069 54.000 0.073 0.000 0.849 73 D CB -0.002 40.858 40.800 0.101 0.000 1.001 73 D HN 0.400 nan 8.370 nan 0.000 0.452 74 W N 2.610 123.905 121.300 -0.009 0.000 2.585 74 W HA 0.257 4.918 4.660 0.001 0.000 0.337 74 W C -0.962 175.558 176.519 0.001 0.000 1.226 74 W CA -0.012 57.330 57.345 -0.005 0.000 1.463 74 W CB -0.238 29.220 29.460 -0.003 0.000 1.458 74 W HN 0.116 nan 8.180 nan 0.000 0.458 75 E N 4.208 124.280 120.200 -0.212 0.000 2.235 75 E HA 0.158 4.509 4.350 0.001 0.000 0.252 75 E C -0.361 176.116 176.600 -0.206 0.000 0.886 75 E CA -0.404 55.937 56.400 -0.099 0.000 0.767 75 E CB 1.614 31.286 29.700 -0.047 0.000 1.205 75 E HN 0.063 nan 8.360 nan 0.000 0.421 76 S N 1.595 117.240 115.700 -0.093 0.000 2.585 76 S HA 0.393 4.864 4.470 0.001 0.000 0.273 76 S C 0.125 174.728 174.600 0.005 0.000 1.339 76 S CA -0.016 58.153 58.200 -0.051 0.000 1.028 76 S CB 1.361 64.629 63.200 0.114 0.000 0.906 76 S HN 0.521 nan 8.310 nan 0.000 0.528 77 T N 0.798 115.366 114.554 0.022 0.000 2.749 77 T HA 0.265 4.616 4.350 0.001 0.000 0.310 77 T C -2.353 172.374 174.700 0.044 0.000 1.496 77 T CA -0.801 61.327 62.100 0.047 0.000 1.006 77 T CB 1.174 70.089 68.868 0.077 0.000 1.457 77 T HN 0.474 nan 8.240 nan 0.000 0.497 78 D N 3.860 124.275 120.400 0.025 0.000 2.454 78 D HA 0.352 4.992 4.640 0.001 0.000 0.225 78 D C -1.970 174.303 176.300 -0.045 0.000 1.081 78 D CA -0.953 53.046 54.000 -0.001 0.000 0.864 78 D CB 1.509 42.309 40.800 0.001 0.000 1.040 78 D HN 0.393 nan 8.370 nan 0.000 0.517 79 P HA 0.183 nan 4.420 nan 0.000 0.271 79 P C -0.819 176.383 177.300 -0.163 0.000 1.218 79 P CA -0.471 62.444 63.100 -0.309 0.000 0.780 79 P CB 1.050 32.410 31.700 -0.566 0.000 0.901 80 A N 2.991 125.720 122.820 -0.151 0.000 2.260 80 A HA 0.355 4.676 4.320 0.001 0.000 0.308 80 A C -0.658 176.931 177.584 0.008 0.000 1.254 80 A CA -0.551 51.465 52.037 -0.034 0.000 0.874 80 A CB -0.314 18.683 19.000 -0.005 0.000 1.153 80 A HN 0.489 nan 8.150 nan 0.000 0.527 81 F N 3.642 123.529 119.950 -0.105 0.000 2.423 81 F HA 0.324 4.851 4.527 0.001 0.000 0.356 81 F C 1.171 176.924 175.800 -0.080 0.000 1.170 81 F CA -0.615 57.327 58.000 -0.097 0.000 1.163 81 F CB 0.473 39.430 39.000 -0.071 0.000 1.318 81 F HN 0.738 nan 8.300 nan 0.000 0.569 82 R N 2.359 122.659 120.500 -0.333 0.000 2.189 82 R HA 0.165 4.505 4.340 0.001 0.000 0.203 82 R C -0.189 175.811 176.300 -0.500 0.000 1.012 82 R CA 0.501 56.422 56.100 -0.299 0.000 1.015 82 R CB 0.300 30.539 30.300 -0.101 0.000 0.938 82 R HN 0.508 nan 8.270 nan 0.000 0.472 83 E N -0.385 119.363 120.200 -0.753 0.000 2.340 83 E HA 0.619 4.970 4.350 0.001 0.000 0.273 83 E C -1.546 174.635 176.600 -0.698 0.000 0.891 83 E CA -0.773 55.228 56.400 -0.665 0.000 0.757 83 E CB 2.464 31.739 29.700 -0.709 0.000 1.231 83 E HN 0.125 nan 8.360 nan 0.000 0.439 84 A N 2.892 125.480 122.820 -0.387 0.000 2.480 84 A HA 0.349 4.669 4.320 0.001 0.000 0.302 84 A C -1.369 176.228 177.584 0.023 0.000 1.151 84 A CA -0.831 51.111 52.037 -0.158 0.000 0.907 84 A CB -0.282 18.725 19.000 0.012 0.000 1.487 84 A HN 0.724 nan 8.150 nan 0.000 0.396 85 N N -0.616 118.105 118.700 0.035 0.000 2.610 85 N HA 0.770 5.510 4.740 0.001 0.000 0.264 85 N C -1.395 174.271 175.510 0.260 0.000 1.348 85 N CA -0.863 52.288 53.050 0.169 0.000 0.819 85 N CB 2.052 40.630 38.487 0.152 0.000 1.521 85 N HN 0.231 nan 8.380 nan 0.000 0.497 86 V N 0.129 120.230 119.914 0.311 0.000 2.604 86 V HA 0.469 4.590 4.120 0.001 0.000 0.305 86 V C -0.932 175.371 176.094 0.348 0.000 1.043 86 V CA -0.549 61.961 62.300 0.349 0.000 0.888 86 V CB 1.537 33.549 31.823 0.315 0.000 0.995 86 V HN 0.691 nan 8.190 nan 0.000 0.429 87 Q N 2.131 122.133 119.800 0.337 0.000 2.325 87 Q HA 0.641 4.982 4.340 0.001 0.000 0.270 87 Q C -0.008 176.095 176.000 0.172 0.000 1.020 87 Q CA -0.434 55.529 55.803 0.266 0.000 0.785 87 Q CB 2.380 31.226 28.738 0.179 0.000 1.259 87 Q HN 0.936 nan 8.270 nan 0.000 0.452 88 G N 2.344 111.162 108.800 0.030 0.000 2.384 88 G HA2 0.496 4.456 3.960 0.001 0.000 0.316 88 G HA3 0.496 4.456 3.960 0.001 0.000 0.316 88 G C -0.755 174.018 174.900 -0.213 0.000 1.160 88 G CA -0.532 44.362 45.100 -0.343 0.000 0.936 88 G HN 0.263 nan 8.290 nan 0.000 0.455 89 K N 2.132 122.416 120.400 -0.192 0.000 2.156 89 K HA 0.360 4.680 4.320 0.001 0.000 0.271 89 K C 0.583 177.114 176.600 -0.114 0.000 0.995 89 K CA -0.792 55.431 56.287 -0.108 0.000 0.890 89 K CB 0.949 33.413 32.500 -0.060 0.000 1.073 89 K HN 0.446 nan 8.250 nan 0.000 0.454 90 N N 1.961 120.604 118.700 -0.096 0.000 2.735 90 N HA -0.196 4.545 4.740 0.001 0.000 0.248 90 N C -0.165 175.297 175.510 -0.080 0.000 1.083 90 N CA 0.524 53.525 53.050 -0.081 0.000 0.703 90 N CB -0.857 37.602 38.487 -0.047 0.000 1.005 90 N HN 0.539 nan 8.380 nan 0.000 0.550 91 L N -0.851 120.300 121.223 -0.119 0.000 2.416 91 L HA 0.158 4.499 4.340 0.001 0.000 0.216 91 L C 0.795 177.609 176.870 -0.095 0.000 1.098 91 L CA 0.537 55.320 54.840 -0.096 0.000 0.840 91 L CB 0.083 42.058 42.059 -0.140 0.000 0.981 91 L HN 0.095 nan 8.230 nan 0.000 0.462 92 I N 0.787 121.250 120.570 -0.179 0.000 2.282 92 I HA 0.098 4.268 4.170 0.001 0.000 0.290 92 I C 0.999 176.935 176.117 -0.302 0.000 1.090 92 I CA -0.034 61.075 61.300 -0.317 0.000 1.231 92 I CB 0.805 38.461 38.000 -0.574 0.000 1.434 92 I HN 0.059 nan 8.210 nan 0.000 0.487 93 E N 5.949 126.079 120.200 -0.116 0.000 2.086 93 E HA -0.217 4.134 4.350 0.001 0.000 0.200 93 E C 1.689 178.309 176.600 0.034 0.000 1.012 93 E CA 2.048 58.453 56.400 0.008 0.000 0.812 93 E CB -0.067 29.710 29.700 0.129 0.000 0.743 93 E HN 0.788 nan 8.360 nan 0.000 0.453 94 W N -0.238 121.067 121.300 0.008 0.000 3.077 94 W HA 0.168 4.828 4.660 0.001 0.000 0.245 94 W C -0.147 176.374 176.519 0.005 0.000 1.316 94 W CA 0.242 57.591 57.345 0.007 0.000 1.537 94 W CB -0.373 29.092 29.460 0.008 0.000 1.131 94 W HN -0.049 nan 8.180 nan 0.000 0.695 95 L N 3.534 124.545 121.223 -0.353 0.000 2.678 95 L HA 0.285 4.626 4.340 0.001 0.000 0.250 95 L C -2.104 174.646 176.870 -0.200 0.000 1.455 95 L CA -1.696 52.965 54.840 -0.298 0.000 0.823 95 L CB 0.641 42.382 42.059 -0.529 0.000 1.107 95 L HN -0.443 nan 8.230 nan 0.000 0.514 96 P HA 0.015 nan 4.420 nan 0.000 0.262 96 P C 0.950 178.205 177.300 -0.074 0.000 1.182 96 P CA 1.258 64.314 63.100 -0.073 0.000 0.761 96 P CB 1.337 33.020 31.700 -0.030 0.000 0.795 97 G N 2.204 110.961 108.800 -0.073 0.000 2.253 97 G HA2 -0.265 3.696 3.960 0.001 0.000 0.251 97 G HA3 -0.265 3.696 3.960 0.001 0.000 0.251 97 G C 0.357 175.213 174.900 -0.073 0.000 0.998 97 G CA 0.360 45.420 45.100 -0.067 0.000 0.621 97 G HN 0.898 nan 8.290 nan 0.000 0.524 98 S N 0.028 115.674 115.700 -0.091 0.000 2.585 98 S HA 0.626 5.097 4.470 0.001 0.000 0.273 98 S C -0.004 174.557 174.600 -0.065 0.000 1.339 98 S CA 0.734 58.886 58.200 -0.080 0.000 1.028 98 S CB 1.871 65.001 63.200 -0.116 0.000 0.906 98 S HN 0.648 nan 8.310 nan 0.000 0.528 99 T N 2.662 117.208 114.554 -0.013 0.000 2.807 99 T HA 0.540 4.890 4.350 0.001 0.000 0.279 99 T C 0.053 174.819 174.700 0.109 0.000 0.993 99 T CA -0.645 61.471 62.100 0.027 0.000 0.970 99 T CB 0.504 69.398 68.868 0.044 0.000 0.950 99 T HN 0.731 nan 8.240 nan 0.000 0.441 100 I N 1.107 121.721 120.570 0.072 0.000 2.437 100 I HA 0.890 5.061 4.170 0.001 0.000 0.298 100 I C -0.701 175.535 176.117 0.199 0.000 0.984 100 I CA -0.881 60.458 61.300 0.064 0.000 1.214 100 I CB 1.448 39.425 38.000 -0.038 0.000 1.365 100 I HN 0.712 nan 8.210 nan 0.000 0.469 101 W N 3.956 125.253 121.300 -0.006 0.000 3.074 101 W HA 0.873 5.534 4.660 0.001 0.000 0.332 101 W C -1.935 174.585 176.519 0.002 0.000 1.253 101 W CA -1.486 55.870 57.345 0.019 0.000 1.180 101 W CB 1.168 30.643 29.460 0.026 0.000 1.445 101 W HN 0.861 nan 8.180 nan 0.000 0.573 102 A N 1.392 124.339 122.820 0.212 0.000 2.566 102 A HA 0.885 5.206 4.320 0.001 0.000 0.297 102 A C -0.240 177.480 177.584 0.226 0.000 1.059 102 A CA 0.047 52.089 52.037 0.008 0.000 0.691 102 A CB 1.056 20.020 19.000 -0.060 0.000 1.282 102 A HN 2.371 nan 8.150 nan 0.000 0.401 103 G N 0.657 109.570 108.800 0.190 0.000 2.354 103 G HA2 0.232 4.192 3.960 0.001 0.000 0.582 103 G HA3 0.232 4.192 3.960 0.001 0.000 0.582 103 G C -1.117 173.901 174.900 0.197 0.000 1.316 103 G CA -0.883 44.323 45.100 0.177 0.000 0.995 103 G HN 0.802 nan 8.290 nan 0.000 0.573 104 K N 0.311 120.757 120.400 0.076 0.000 2.368 104 K HA 0.506 4.827 4.320 0.001 0.000 0.282 104 K C 0.439 177.009 176.600 -0.051 0.000 1.035 104 K CA 0.021 56.313 56.287 0.009 0.000 0.973 104 K CB 1.203 33.649 32.500 -0.089 0.000 0.957 104 K HN 0.697 nan 8.250 nan 0.000 0.474 105 R N 2.835 123.318 120.500 -0.029 0.000 2.594 105 R HA 0.202 4.542 4.340 0.001 0.000 0.265 105 R C -1.400 174.893 176.300 -0.011 0.000 1.070 105 R CA -0.696 55.312 56.100 -0.153 0.000 0.909 105 R CB 0.807 30.923 30.300 -0.308 0.000 1.243 105 R HN 0.281 nan 8.270 nan 0.000 0.455 106 F N 4.035 123.848 119.950 -0.227 0.000 2.468 106 F HA 0.158 4.685 4.527 0.001 0.000 0.356 106 F C -0.110 175.543 175.800 -0.244 0.000 1.167 106 F CA -0.414 57.454 58.000 -0.221 0.000 1.135 106 F CB -0.167 38.691 39.000 -0.237 0.000 1.197 106 F HN 0.345 nan 8.300 nan 0.000 0.569 107 Y N 4.029 124.227 120.300 -0.171 0.000 2.404 107 Y HA 0.214 4.765 4.550 0.001 0.000 0.344 107 Y C 0.701 176.430 175.900 -0.285 0.000 0.970 107 Y CA -0.872 57.049 58.100 -0.299 0.000 1.180 107 Y CB 0.310 38.621 38.460 -0.248 0.000 1.138 107 Y HN 0.646 nan 8.280 nan 0.000 0.510 108 Q N 4.329 123.649 119.800 -0.800 0.000 2.402 108 Q HA -0.311 4.029 4.340 0.001 0.000 0.356 108 Q C -0.424 175.306 176.000 -0.449 0.000 1.344 108 Q CA 0.730 56.100 55.803 -0.723 0.000 1.062 108 Q CB -0.846 27.285 28.738 -1.013 0.000 1.268 108 Q HN 0.718 nan 8.270 nan 0.000 0.383 109 R N 0.996 121.307 120.500 -0.315 0.000 2.543 109 R HA 0.275 4.616 4.340 0.001 0.000 0.277 109 R C -0.036 176.144 176.300 -0.200 0.000 1.074 109 R CA -0.033 55.962 56.100 -0.175 0.000 1.076 109 R CB 0.639 30.883 30.300 -0.093 0.000 0.993 109 R HN 0.284 nan 8.270 nan 0.000 0.459 110 H N 2.011 120.836 119.070 -0.409 0.000 2.547 110 H HA 0.212 4.769 4.556 0.001 0.000 0.342 110 H C -0.594 174.162 175.328 -0.953 0.000 1.048 110 H CA -0.774 54.899 56.048 -0.626 0.000 1.204 110 H CB 1.853 31.192 29.762 -0.706 0.000 1.493 110 H HN 0.738 nan 8.280 nan 0.000 0.511 111 D N 1.387 121.400 120.400 -0.644 0.000 2.626 111 D HA 0.234 4.874 4.640 0.001 0.000 0.278 111 D C -1.101 175.084 176.300 -0.191 0.000 1.211 111 D CA -0.714 52.908 54.000 -0.630 0.000 0.903 111 D CB 1.947 41.947 40.800 -1.333 0.000 1.408 111 D HN 0.187 nan 8.370 nan 0.000 0.454 112 V N 1.487 121.318 119.914 -0.138 0.000 2.350 112 V HA 0.105 4.225 4.120 0.001 0.000 0.285 112 V C 1.127 177.219 176.094 -0.004 0.000 1.014 112 V CA -0.519 61.720 62.300 -0.101 0.000 0.831 112 V CB 0.630 32.360 31.823 -0.154 0.000 1.000 112 V HN 0.776 nan 8.190 nan 0.000 0.433 113 H N 5.817 124.931 119.070 0.072 0.000 2.289 113 H HA -0.246 4.311 4.556 0.001 0.000 0.296 113 H C 2.098 177.478 175.328 0.087 0.000 1.091 113 H CA 3.038 59.154 56.048 0.114 0.000 1.274 113 H CB 0.133 30.087 29.762 0.321 0.000 1.364 113 H HN 0.689 nan 8.280 nan 0.000 0.490 114 M N 0.139 119.730 119.600 -0.016 0.000 2.346 114 M HA -0.065 4.415 4.480 0.001 0.000 0.263 114 M C 1.469 177.691 176.300 -0.130 0.000 1.064 114 M CA 2.164 57.433 55.300 -0.053 0.000 1.083 114 M CB -0.354 32.321 32.600 0.124 0.000 1.399 114 M HN 0.500 nan 8.290 nan 0.000 0.435 115 I N -3.443 117.027 120.570 -0.167 0.000 4.025 115 I HA 0.344 4.515 4.170 0.001 0.000 0.336 115 I C -0.172 175.893 176.117 -0.087 0.000 1.390 115 I CA -0.344 60.818 61.300 -0.230 0.000 1.099 115 I CB -0.120 37.669 38.000 -0.350 0.000 1.049 115 I HN 0.067 nan 8.210 nan 0.000 0.394 116 D N 2.278 122.609 120.400 -0.115 0.000 2.686 116 D HA -0.292 4.348 4.640 0.001 0.000 0.235 116 D C -0.767 175.563 176.300 0.051 0.000 1.160 116 D CA 0.799 54.748 54.000 -0.084 0.000 0.645 116 D CB -1.101 39.651 40.800 -0.080 0.000 1.039 116 D HN 0.526 nan 8.370 nan 0.000 0.423 117 F N 1.434 121.305 119.950 -0.132 0.000 2.426 117 F HA 0.467 4.995 4.527 0.001 0.000 0.348 117 F C -0.886 174.863 175.800 -0.085 0.000 1.124 117 F CA -0.903 57.080 58.000 -0.029 0.000 1.008 117 F CB 0.693 39.691 39.000 -0.004 0.000 1.139 117 F HN -0.139 nan 8.300 nan 0.000 0.452 118 Y N 6.295 126.199 120.300 -0.660 0.000 2.327 118 Y HA 0.193 4.744 4.550 0.001 0.000 0.336 118 Y C 0.248 175.716 175.900 -0.720 0.000 1.035 118 Y CA -0.246 57.516 58.100 -0.564 0.000 1.165 118 Y CB 0.666 38.856 38.460 -0.450 0.000 1.181 118 Y HN 0.650 nan 8.280 nan 0.000 0.494 119 Y N -0.668 119.457 120.300 -0.292 0.000 2.481 119 Y HA 0.331 4.882 4.550 0.001 0.000 0.247 119 Y C -0.481 175.445 175.900 0.043 0.000 1.151 119 Y CA -1.012 56.987 58.100 -0.168 0.000 1.238 119 Y CB 0.541 39.013 38.460 0.020 0.000 1.179 119 Y HN 0.478 nan 8.280 nan 0.000 0.524 120 W N 2.807 123.920 121.300 -0.311 0.000 2.680 120 W HA 0.454 5.114 4.660 0.001 0.000 0.305 120 W C -2.147 174.261 176.519 -0.186 0.000 1.033 120 W CA -1.639 55.566 57.345 -0.234 0.000 1.242 120 W CB 1.269 30.495 29.460 -0.390 0.000 1.138 120 W HN 0.105 nan 8.180 nan 0.000 0.358 121 D N 5.160 125.610 120.400 0.083 0.000 2.375 121 D HA 0.229 4.870 4.640 0.001 0.000 0.241 121 D C 0.058 176.320 176.300 -0.063 0.000 1.361 121 D CA -0.222 53.733 54.000 -0.075 0.000 0.995 121 D CB 0.392 41.092 40.800 -0.168 0.000 1.312 121 D HN 0.338 nan 8.370 nan 0.000 0.576 122 I N 0.201 120.746 120.570 -0.042 0.000 3.856 122 I HA 0.406 4.576 4.170 0.001 0.000 0.333 122 I C -0.102 175.999 176.117 -0.026 0.000 1.525 122 I CA -0.560 60.724 61.300 -0.027 0.000 1.173 122 I CB 0.370 38.376 38.000 0.009 0.000 1.175 122 I HN -0.039 nan 8.210 nan 0.000 0.424 123 S N 1.838 117.509 115.700 -0.049 0.000 2.566 123 S HA 0.626 5.097 4.470 0.001 0.000 0.280 123 S C 0.609 175.210 174.600 0.002 0.000 1.343 123 S CA 0.468 58.670 58.200 0.003 0.000 1.036 123 S CB 0.922 64.107 63.200 -0.026 0.000 0.866 123 S HN 0.883 nan 8.310 nan 0.000 0.526 124 G N 1.526 110.354 108.800 0.046 0.000 2.350 124 G HA2 0.236 4.197 3.960 0.001 0.000 0.282 124 G HA3 0.236 4.197 3.960 0.001 0.000 0.282 124 G C -3.630 171.291 174.900 0.035 0.000 1.314 124 G CA -1.134 43.975 45.100 0.016 0.000 0.915 124 G HN 0.482 nan 8.290 nan 0.000 0.499 125 P HA 0.514 nan 4.420 nan 0.000 0.268 125 P C 0.515 177.819 177.300 0.008 0.000 1.205 125 P CA 1.228 64.338 63.100 0.016 0.000 0.771 125 P CB 1.315 33.004 31.700 -0.019 0.000 0.858 126 G N 0.280 109.095 108.800 0.026 0.000 2.428 126 G HA2 0.661 4.622 3.960 0.001 0.000 0.304 126 G HA3 0.661 4.622 3.960 0.001 0.000 0.304 126 G C -2.138 172.498 174.900 -0.439 0.000 1.303 126 G CA 0.020 45.047 45.100 -0.122 0.000 0.825 126 G HN 0.590 nan 8.290 nan 0.000 0.484 127 A N -1.997 120.277 122.820 -0.910 0.000 2.597 127 A HA 1.120 5.440 4.320 0.001 0.000 0.292 127 A C -0.126 176.650 177.584 -1.346 0.000 1.057 127 A CA 0.441 51.674 52.037 -1.340 0.000 0.674 127 A CB 1.323 19.943 19.000 -0.633 0.000 1.278 127 A HN 2.671 nan 8.150 nan 0.000 0.416 128 G N -0.944 106.997 108.800 -1.432 0.000 2.320 128 G HA2 0.591 4.552 3.960 0.001 0.000 0.296 128 G HA3 0.591 4.552 3.960 0.001 0.000 0.296 128 G C -1.917 172.738 174.900 -0.410 0.000 1.306 128 G CA 0.124 44.809 45.100 -0.693 0.000 0.836 128 G HN 1.810 nan 8.290 nan 0.000 0.517 129 I N 0.756 121.288 120.570 -0.063 0.000 2.512 129 I HA 0.604 4.774 4.170 0.001 0.000 0.287 129 I C -0.389 175.815 176.117 0.144 0.000 1.069 129 I CA -0.749 60.575 61.300 0.040 0.000 1.056 129 I CB 1.618 39.592 38.000 -0.043 0.000 1.229 129 I HN 0.801 nan 8.210 nan 0.000 0.429 130 E N 5.755 126.078 120.200 0.206 0.000 2.281 130 E HA 0.488 4.838 4.350 0.001 0.000 0.262 130 E C -0.657 175.975 176.600 0.053 0.000 0.933 130 E CA -0.902 55.597 56.400 0.164 0.000 0.809 130 E CB 0.964 30.797 29.700 0.223 0.000 1.242 130 E HN 0.579 nan 8.360 nan 0.000 0.418 131 N N 0.334 119.045 118.700 0.017 0.000 2.746 131 N HA -0.158 4.582 4.740 0.001 0.000 0.250 131 N C -1.007 174.477 175.510 -0.043 0.000 1.055 131 N CA 0.680 53.713 53.050 -0.028 0.000 0.699 131 N CB -1.451 37.007 38.487 -0.048 0.000 0.919 131 N HN 0.577 nan 8.380 nan 0.000 0.548 132 I N 0.396 120.943 120.570 -0.038 0.000 2.396 132 I HA 0.035 4.206 4.170 0.001 0.000 0.289 132 I C 0.804 176.876 176.117 -0.074 0.000 1.056 132 I CA -0.352 60.914 61.300 -0.056 0.000 1.365 132 I CB 0.632 38.609 38.000 -0.038 0.000 1.407 132 I HN -0.025 nan 8.210 nan 0.000 0.509 133 D N 7.209 127.561 120.400 -0.081 0.000 2.338 133 D HA 0.153 4.794 4.640 0.001 0.000 0.255 133 D C 0.521 176.739 176.300 -0.138 0.000 1.237 133 D CA 0.159 54.096 54.000 -0.105 0.000 0.883 133 D CB 0.935 41.689 40.800 -0.077 0.000 1.087 133 D HN 0.412 nan 8.370 nan 0.000 0.485 134 L N 3.061 124.125 121.223 -0.264 0.000 2.628 134 L HA 0.264 4.604 4.340 0.001 0.000 0.229 134 L C 1.841 178.445 176.870 -0.444 0.000 1.137 134 L CA 0.203 54.802 54.840 -0.402 0.000 0.909 134 L CB -0.179 41.434 42.059 -0.742 0.000 1.137 134 L HN 0.752 nan 8.230 nan 0.000 0.470 135 G N 1.849 110.494 108.800 -0.258 0.000 4.526 135 G HA2 -0.428 3.533 3.960 0.001 0.000 0.217 135 G HA3 -0.428 3.533 3.960 0.001 0.000 0.217 135 G C 0.641 175.497 174.900 -0.073 0.000 1.428 135 G CA 0.657 45.698 45.100 -0.097 0.000 0.928 135 G HN 0.376 nan 8.290 nan 0.000 0.639 136 F N 1.910 121.879 119.950 0.032 0.000 2.811 136 F HA 0.583 5.110 4.527 0.001 0.000 0.301 136 F C 1.049 176.872 175.800 0.038 0.000 1.151 136 F CA 0.314 58.335 58.000 0.034 0.000 1.412 136 F CB -0.103 38.920 39.000 0.038 0.000 1.113 136 F HN 1.035 nan 8.300 nan 0.000 0.579 137 G N 0.079 108.655 108.800 -0.372 0.000 2.322 137 G HA2 0.364 4.324 3.960 0.001 0.000 0.295 137 G HA3 0.364 4.324 3.960 0.001 0.000 0.295 137 G C -1.917 172.840 174.900 -0.240 0.000 1.369 137 G CA -1.327 43.658 45.100 -0.191 0.000 0.821 137 G HN -0.065 nan 8.290 nan 0.000 0.536 138 K N 0.045 120.378 120.400 -0.112 0.000 2.206 138 K HA 0.655 4.975 4.320 0.001 0.000 0.264 138 K C -0.963 175.614 176.600 -0.038 0.000 0.967 138 K CA -0.782 55.453 56.287 -0.087 0.000 0.844 138 K CB 2.233 34.697 32.500 -0.059 0.000 1.099 138 K HN 0.443 nan 8.250 nan 0.000 0.441 139 L N 1.127 122.331 121.223 -0.032 0.000 2.309 139 L HA 0.454 4.795 4.340 0.001 0.000 0.282 139 L C -0.724 176.176 176.870 0.050 0.000 1.036 139 L CA 0.214 55.070 54.840 0.026 0.000 0.806 139 L CB 1.661 43.734 42.059 0.024 0.000 1.220 139 L HN 0.522 nan 8.230 nan 0.000 0.429 140 S N 5.256 121.014 115.700 0.096 0.000 2.571 140 S HA 0.737 5.208 4.470 0.001 0.000 0.284 140 S C -1.067 173.632 174.600 0.164 0.000 1.128 140 S CA -0.567 57.718 58.200 0.141 0.000 0.970 140 S CB 1.402 64.710 63.200 0.180 0.000 1.039 140 S HN 0.523 nan 8.310 nan 0.000 0.485 141 L N 2.273 123.580 121.223 0.139 0.000 2.365 141 L HA 0.964 5.305 4.340 0.001 0.000 0.273 141 L C -0.212 176.681 176.870 0.038 0.000 1.000 141 L CA -0.668 54.231 54.840 0.100 0.000 0.819 141 L CB 1.794 43.893 42.059 0.067 0.000 1.284 141 L HN 0.781 nan 8.230 nan 0.000 0.418 142 A N 2.316 125.128 122.820 -0.014 0.000 2.606 142 A HA 0.946 5.266 4.320 0.001 0.000 0.293 142 A C -1.565 175.934 177.584 -0.143 0.000 1.082 142 A CA -0.429 51.501 52.037 -0.178 0.000 0.685 142 A CB 2.014 20.753 19.000 -0.435 0.000 1.284 142 A HN 0.773 nan 8.150 nan 0.000 0.408 143 A N 0.865 123.548 122.820 -0.228 0.000 2.375 143 A HA 0.861 5.181 4.320 0.001 0.000 0.295 143 A C -0.155 177.261 177.584 -0.280 0.000 1.066 143 A CA 0.196 52.083 52.037 -0.249 0.000 0.722 143 A CB 0.906 19.816 19.000 -0.149 0.000 1.206 143 A HN 2.048 nan 8.150 nan 0.000 0.435 144 T N -0.429 113.952 114.554 -0.289 0.000 2.907 144 T HA 0.840 5.190 4.350 0.001 0.000 0.290 144 T C -0.313 174.246 174.700 -0.235 0.000 1.066 144 T CA -0.850 61.130 62.100 -0.199 0.000 1.012 144 T CB 1.736 70.536 68.868 -0.113 0.000 1.184 144 T HN 0.866 nan 8.240 nan 0.000 0.522 145 R N 0.043 120.444 120.500 -0.164 0.000 2.750 145 R HA 0.725 5.065 4.340 0.001 0.000 0.281 145 R C -0.950 175.274 176.300 -0.128 0.000 0.972 145 R CA -0.451 55.550 56.100 -0.164 0.000 0.912 145 R CB 1.869 32.087 30.300 -0.137 0.000 1.187 145 R HN 1.071 nan 8.270 nan 0.000 0.464 146 S N 0.768 116.386 115.700 -0.136 0.000 2.627 146 S HA 0.685 5.156 4.470 0.001 0.000 0.283 146 S C -1.193 173.337 174.600 -0.116 0.000 1.127 146 S CA -0.686 57.445 58.200 -0.115 0.000 0.863 146 S CB 2.226 65.356 63.200 -0.118 0.000 1.121 146 S HN 0.521 nan 8.310 nan 0.000 0.479 147 T N 1.484 115.975 114.554 -0.104 0.000 2.952 147 T HA 0.497 4.848 4.350 0.001 0.000 0.305 147 T C -1.238 173.401 174.700 -0.102 0.000 1.064 147 T CA -0.635 61.400 62.100 -0.108 0.000 1.008 147 T CB 1.620 70.427 68.868 -0.102 0.000 1.078 147 T HN 0.715 nan 8.240 nan 0.000 0.459 148 E N 1.150 121.283 120.200 -0.111 0.000 2.222 148 E HA 0.649 5.000 4.350 0.001 0.000 0.272 148 E C -0.352 176.181 176.600 -0.112 0.000 0.982 148 E CA -0.973 55.364 56.400 -0.104 0.000 0.842 148 E CB 1.474 31.111 29.700 -0.105 0.000 1.144 148 E HN 0.706 nan 8.360 nan 0.000 0.397 149 A N 2.108 124.871 122.820 -0.096 0.000 2.409 149 A HA 0.550 4.871 4.320 0.001 0.000 0.267 149 A C 0.741 178.254 177.584 -0.119 0.000 1.127 149 A CA 0.576 52.555 52.037 -0.095 0.000 0.795 149 A CB -0.358 18.602 19.000 -0.065 0.000 1.061 149 A HN 0.756 nan 8.150 nan 0.000 0.502 150 G N 1.895 110.597 108.800 -0.163 0.000 2.601 150 G HA2 0.261 4.221 3.960 0.001 0.000 0.252 150 G HA3 0.261 4.221 3.960 0.001 0.000 0.252 150 G C 1.351 176.052 174.900 -0.331 0.000 1.294 150 G CA 0.967 45.918 45.100 -0.249 0.000 0.912 150 G HN 2.746 nan 8.290 nan 0.000 0.574 151 G N -2.820 105.685 108.800 -0.493 0.000 2.241 151 G HA2 0.043 4.004 3.960 0.001 0.000 0.244 151 G HA3 0.043 4.004 3.960 0.001 0.000 0.244 151 G C 0.459 174.986 174.900 -0.622 0.000 0.998 151 G CA 1.153 46.002 45.100 -0.420 0.000 0.621 151 G HN 2.078 nan 8.290 nan 0.000 0.519 152 S N 0.389 115.606 115.700 -0.804 0.000 2.498 152 S HA 0.764 5.235 4.470 0.001 0.000 0.317 152 S C -0.982 173.216 174.600 -0.670 0.000 1.090 152 S CA -0.521 57.357 58.200 -0.537 0.000 1.089 152 S CB 1.167 64.169 63.200 -0.329 0.000 0.997 152 S HN 0.405 nan 8.310 nan 0.000 0.470 153 Y N 0.297 120.433 120.300 -0.274 0.000 2.499 153 Y HA 0.458 5.009 4.550 0.001 0.000 0.347 153 Y C 0.661 176.156 175.900 -0.675 0.000 0.987 153 Y CA -1.291 56.425 58.100 -0.640 0.000 1.044 153 Y CB 1.295 38.912 38.460 -1.406 0.000 1.245 153 Y HN 0.517 nan 8.280 nan 0.000 0.461 154 T N 0.065 114.344 114.554 -0.459 0.000 3.005 154 T HA 0.411 4.762 4.350 0.001 0.000 0.323 154 T C -0.704 173.880 174.700 -0.193 0.000 1.131 154 T CA -0.587 61.240 62.100 -0.455 0.000 0.977 154 T CB -1.046 67.501 68.868 -0.536 0.000 1.055 154 T HN 0.206 nan 8.240 nan 0.000 0.562 155 F N 2.738 122.706 119.950 0.031 0.000 2.504 155 F HA 0.251 4.779 4.527 0.001 0.000 0.369 155 F C 1.858 177.655 175.800 -0.005 0.000 1.082 155 F CA -0.620 57.408 58.000 0.046 0.000 1.216 155 F CB 0.785 39.808 39.000 0.039 0.000 1.108 155 F HN 0.672 nan 8.300 nan 0.000 0.554 156 S N 0.463 116.275 115.700 0.187 0.000 2.412 156 S HA 0.143 4.614 4.470 0.001 0.000 0.223 156 S C 0.594 175.228 174.600 0.058 0.000 1.048 156 S CA 0.376 58.618 58.200 0.069 0.000 0.954 156 S CB 0.156 63.359 63.200 0.005 0.000 0.840 156 S HN 0.486 nan 8.310 nan 0.000 0.503 157 S N -0.260 115.474 115.700 0.056 0.000 2.566 157 S HA 0.470 4.940 4.470 0.001 0.000 0.273 157 S C -0.566 174.028 174.600 -0.009 0.000 1.157 157 S CA -0.516 57.691 58.200 0.013 0.000 0.938 157 S CB 1.005 64.203 63.200 -0.004 0.000 1.087 157 S HN 0.553 nan 8.310 nan 0.000 0.474 158 Q N 1.793 121.560 119.800 -0.056 0.000 1.802 158 Q HA -0.281 4.059 4.340 0.001 0.000 0.387 158 Q C -0.076 175.787 176.000 -0.227 0.000 0.822 158 Q CA 1.970 57.711 55.803 -0.104 0.000 0.840 158 Q CB -1.068 27.655 28.738 -0.024 0.000 3.553 158 Q HN 0.961 nan 8.270 nan 0.000 0.735 159 N N 1.281 119.911 118.700 -0.117 0.000 2.320 159 N HA 0.243 4.984 4.740 0.001 0.000 0.237 159 N C -0.367 175.246 175.510 0.172 0.000 1.129 159 N CA 0.226 53.211 53.050 -0.108 0.000 0.854 159 N CB -0.039 38.448 38.487 0.001 0.000 1.083 159 N HN 0.319 nan 8.380 nan 0.000 0.504 160 I N 1.440 122.075 120.570 0.107 0.000 2.359 160 I HA 0.315 4.486 4.170 0.001 0.000 0.294 160 I C -0.619 175.597 176.117 0.164 0.000 0.987 160 I CA -1.303 59.943 61.300 -0.089 0.000 1.225 160 I CB 0.686 38.534 38.000 -0.254 0.000 1.366 160 I HN 0.082 nan 8.210 nan 0.000 0.466 161 Y N 2.901 123.173 120.300 -0.046 0.000 2.576 161 Y HA 0.538 5.089 4.550 0.001 0.000 0.346 161 Y C -0.202 175.625 175.900 -0.120 0.000 1.018 161 Y CA -1.146 56.904 58.100 -0.084 0.000 1.050 161 Y CB 0.823 39.124 38.460 -0.265 0.000 1.280 161 Y HN 0.416 nan 8.280 nan 0.000 0.474 162 D N 0.918 121.352 120.400 0.056 0.000 2.202 162 D HA 0.059 4.700 4.640 0.001 0.000 0.214 162 D C -0.507 175.875 176.300 0.136 0.000 0.967 162 D CA 1.062 55.058 54.000 -0.007 0.000 0.871 162 D CB 0.356 41.135 40.800 -0.035 0.000 1.020 162 D HN 0.751 nan 8.370 nan 0.000 0.474 163 E N 0.095 120.411 120.200 0.194 0.000 2.312 163 E HA 0.501 4.851 4.350 0.001 0.000 0.267 163 E C -0.851 175.865 176.600 0.194 0.000 0.894 163 E CA -0.725 55.801 56.400 0.211 0.000 0.773 163 E CB 3.172 32.945 29.700 0.123 0.000 1.241 163 E HN -0.215 nan 8.360 nan 0.000 0.432 164 V N 0.842 120.839 119.914 0.139 0.000 2.994 164 V HA 0.640 4.761 4.120 0.001 0.000 0.318 164 V C -0.197 175.857 176.094 -0.067 0.000 1.085 164 V CA -0.839 61.394 62.300 -0.112 0.000 0.998 164 V CB 1.705 33.447 31.823 -0.135 0.000 1.063 164 V HN 0.570 nan 8.190 nan 0.000 0.447 165 K N 0.038 120.275 120.400 -0.271 0.000 2.575 165 K HA 0.371 4.692 4.320 0.001 0.000 0.279 165 K C -1.816 174.579 176.600 -0.343 0.000 0.969 165 K CA -0.791 55.293 56.287 -0.337 0.000 0.868 165 K CB 2.341 34.425 32.500 -0.694 0.000 1.457 165 K HN 0.800 nan 8.250 nan 0.000 0.426 166 D N 1.236 121.473 120.400 -0.272 0.000 2.339 166 D HA 0.158 4.798 4.640 0.001 0.000 0.245 166 D C -0.613 175.540 176.300 -0.244 0.000 1.115 166 D CA 0.370 54.234 54.000 -0.226 0.000 0.917 166 D CB 1.319 42.020 40.800 -0.166 0.000 1.192 166 D HN 0.309 nan 8.370 nan 0.000 0.428 167 T N 0.845 115.275 114.554 -0.207 0.000 2.758 167 T HA 0.554 4.905 4.350 0.001 0.000 0.285 167 T C 0.107 174.716 174.700 -0.152 0.000 0.981 167 T CA -0.729 61.259 62.100 -0.186 0.000 0.965 167 T CB 1.245 70.011 68.868 -0.171 0.000 0.927 167 T HN 0.364 nan 8.240 nan 0.000 0.448 168 A N 4.335 127.068 122.820 -0.146 0.000 2.401 168 A HA 0.451 4.771 4.320 0.001 0.000 0.259 168 A C 0.304 177.810 177.584 -0.131 0.000 1.103 168 A CA -0.577 51.382 52.037 -0.131 0.000 0.789 168 A CB 0.143 19.070 19.000 -0.121 0.000 1.035 168 A HN 0.834 nan 8.150 nan 0.000 0.491 169 N N 2.421 121.033 118.700 -0.146 0.000 2.442 169 N HA 0.225 4.965 4.740 0.001 0.000 0.274 169 N C -1.630 173.745 175.510 -0.226 0.000 1.002 169 N CA -0.527 52.420 53.050 -0.172 0.000 0.910 169 N CB 1.689 40.075 38.487 -0.168 0.000 1.244 169 N HN 0.598 nan 8.380 nan 0.000 0.492 170 D N 1.342 121.579 120.400 -0.272 0.000 2.175 170 D HA 0.354 4.995 4.640 0.001 0.000 0.248 170 D C -0.177 175.721 176.300 -0.670 0.000 1.047 170 D CA -0.136 53.585 54.000 -0.465 0.000 0.883 170 D CB 2.403 42.934 40.800 -0.447 0.000 1.180 170 D HN 0.042 nan 8.370 nan 0.000 0.438 171 V N 2.376 121.818 119.914 -0.786 0.000 2.540 171 V HA 0.442 4.563 4.120 0.001 0.000 0.302 171 V C -0.757 174.836 176.094 -0.835 0.000 1.035 171 V CA -0.822 61.085 62.300 -0.655 0.000 0.873 171 V CB 1.298 32.917 31.823 -0.339 0.000 0.992 171 V HN 0.314 nan 8.190 nan 0.000 0.428 172 F N 2.631 122.530 119.950 -0.084 0.000 2.427 172 F HA 0.501 5.028 4.527 0.001 0.000 0.348 172 F C 0.107 175.916 175.800 0.016 0.000 1.125 172 F CA -0.589 57.396 58.000 -0.025 0.000 0.989 172 F CB 1.438 40.449 39.000 0.018 0.000 1.165 172 F HN 0.459 nan 8.300 nan 0.000 0.442 173 D N 3.293 123.781 120.400 0.147 0.000 2.375 173 D HA 0.596 5.236 4.640 0.001 0.000 0.247 173 D C -1.550 174.871 176.300 0.201 0.000 1.061 173 D CA -0.294 53.810 54.000 0.172 0.000 0.834 173 D CB 2.443 43.319 40.800 0.126 0.000 1.247 173 D HN 0.326 nan 8.370 nan 0.000 0.489 174 V N 4.128 124.191 119.914 0.248 0.000 2.577 174 V HA 0.553 4.673 4.120 0.001 0.000 0.303 174 V C -0.280 175.979 176.094 0.276 0.000 1.042 174 V CA -0.754 61.687 62.300 0.235 0.000 0.872 174 V CB 1.955 33.913 31.823 0.225 0.000 0.998 174 V HN 0.508 nan 8.190 nan 0.000 0.423 175 R N 3.273 123.916 120.500 0.237 0.000 2.673 175 R HA 0.763 5.104 4.340 0.001 0.000 0.281 175 R C -1.701 174.711 176.300 0.187 0.000 0.991 175 R CA -0.743 55.508 56.100 0.251 0.000 0.896 175 R CB 2.407 32.819 30.300 0.187 0.000 1.201 175 R HN 0.544 nan 8.270 nan 0.000 0.457 176 L N 2.092 123.436 121.223 0.202 0.000 2.372 176 L HA 0.778 5.119 4.340 0.001 0.000 0.273 176 L C -1.206 175.759 176.870 0.158 0.000 0.989 176 L CA -0.189 54.748 54.840 0.161 0.000 0.841 176 L CB 1.516 43.693 42.059 0.197 0.000 1.225 176 L HN 0.827 nan 8.230 nan 0.000 0.414 177 A N 2.963 125.844 122.820 0.102 0.000 2.346 177 A HA 0.794 5.115 4.320 0.001 0.000 0.313 177 A C 0.823 178.442 177.584 0.060 0.000 1.140 177 A CA -0.082 52.009 52.037 0.090 0.000 0.826 177 A CB 1.161 20.193 19.000 0.052 0.000 1.332 177 A HN 1.798 nan 8.150 nan 0.000 0.457 178 G N -0.778 108.056 108.800 0.056 0.000 2.147 178 G HA2 -0.151 3.809 3.960 0.001 0.000 0.244 178 G HA3 -0.151 3.809 3.960 0.001 0.000 0.244 178 G C -0.094 174.856 174.900 0.082 0.000 1.005 178 G CA 0.282 45.406 45.100 0.041 0.000 0.713 178 G HN 0.845 nan 8.290 nan 0.000 0.515 179 L N 0.887 122.184 121.223 0.123 0.000 2.385 179 L HA 0.253 4.593 4.340 0.001 0.000 0.281 179 L C 0.729 177.676 176.870 0.127 0.000 1.106 179 L CA -0.434 54.502 54.840 0.160 0.000 0.856 179 L CB 0.832 43.002 42.059 0.184 0.000 1.186 179 L HN 0.096 nan 8.230 nan 0.000 0.453 180 Q N 2.672 122.541 119.800 0.115 0.000 2.348 180 Q HA 0.047 4.387 4.340 0.001 0.000 0.251 180 Q C 1.166 177.230 176.000 0.106 0.000 1.113 180 Q CA 0.101 55.961 55.803 0.095 0.000 0.902 180 Q CB 1.102 29.887 28.738 0.078 0.000 1.333 180 Q HN 0.761 nan 8.270 nan 0.000 0.457 181 T N -0.981 113.653 114.554 0.133 0.000 3.044 181 T HA 0.046 4.396 4.350 0.001 0.000 0.255 181 T C 0.675 175.440 174.700 0.109 0.000 1.073 181 T CA 0.188 62.368 62.100 0.132 0.000 1.125 181 T CB 0.292 69.269 68.868 0.183 0.000 0.908 181 T HN 0.585 nan 8.240 nan 0.000 0.480 182 N N 0.151 118.926 118.700 0.125 0.000 3.046 182 N HA 0.249 4.990 4.740 0.001 0.000 0.243 182 N C -3.657 171.907 175.510 0.090 0.000 1.452 182 N CA -1.628 51.479 53.050 0.095 0.000 0.882 182 N CB 0.751 39.297 38.487 0.098 0.000 1.425 182 N HN -0.113 nan 8.380 nan 0.000 0.517 183 P HA 0.120 nan 4.420 nan 0.000 0.262 183 P C -0.561 176.778 177.300 0.065 0.000 1.199 183 P CA 0.775 63.909 63.100 0.056 0.000 0.763 183 P CB -0.031 31.695 31.700 0.044 0.000 0.790 184 D N 0.542 120.974 120.400 0.053 0.000 3.076 184 D HA -0.133 4.507 4.640 0.001 0.000 0.218 184 D C 0.644 176.969 176.300 0.042 0.000 1.156 184 D CA 1.787 55.814 54.000 0.045 0.000 0.921 184 D CB -1.568 39.263 40.800 0.052 0.000 1.113 184 D HN 0.635 nan 8.370 nan 0.000 0.418 185 G N -0.498 108.339 108.800 0.062 0.000 2.513 185 G HA2 0.619 4.580 3.960 0.001 0.000 0.317 185 G HA3 0.619 4.580 3.960 0.001 0.000 0.317 185 G C -0.560 174.331 174.900 -0.015 0.000 1.277 185 G CA -0.372 44.748 45.100 0.033 0.000 0.955 185 G HN 0.108 nan 8.290 nan 0.000 0.484 186 V N 1.886 121.673 119.914 -0.212 0.000 2.925 186 V HA 0.645 4.766 4.120 0.001 0.000 0.311 186 V C -0.944 175.119 176.094 -0.052 0.000 1.104 186 V CA -0.825 61.434 62.300 -0.067 0.000 0.954 186 V CB 2.075 33.866 31.823 -0.054 0.000 1.022 186 V HN 0.760 nan 8.190 nan 0.000 0.427 187 L N 2.917 124.204 121.223 0.107 0.000 2.381 187 L HA 0.733 5.074 4.340 0.001 0.000 0.268 187 L C -0.570 176.401 176.870 0.169 0.000 0.997 187 L CA 0.054 55.004 54.840 0.184 0.000 0.818 187 L CB 1.922 44.127 42.059 0.243 0.000 1.310 187 L HN 0.847 nan 8.230 nan 0.000 0.416 188 E N 3.891 124.210 120.200 0.199 0.000 2.234 188 E HA 0.555 4.905 4.350 0.001 0.000 0.266 188 E C -1.923 174.825 176.600 0.246 0.000 0.877 188 E CA -0.729 55.807 56.400 0.228 0.000 0.758 188 E CB 1.465 31.331 29.700 0.278 0.000 1.170 188 E HN 0.502 nan 8.360 nan 0.000 0.415 189 L N 2.751 124.123 121.223 0.249 0.000 2.346 189 L HA 0.796 5.137 4.340 0.001 0.000 0.274 189 L C 0.170 177.227 176.870 0.312 0.000 1.007 189 L CA -0.476 54.502 54.840 0.229 0.000 0.818 189 L CB 1.738 43.918 42.059 0.202 0.000 1.284 189 L HN 0.703 nan 8.230 nan 0.000 0.424 190 G N 1.408 110.369 108.800 0.268 0.000 2.706 190 G HA2 0.656 4.616 3.960 0.001 0.000 0.297 190 G HA3 0.656 4.616 3.960 0.001 0.000 0.297 190 G C -2.027 173.033 174.900 0.267 0.000 1.403 190 G CA -0.380 44.961 45.100 0.403 0.000 0.954 190 G HN 0.304 nan 8.290 nan 0.000 0.500 191 V N 1.395 121.496 119.914 0.313 0.000 2.709 191 V HA 0.570 4.690 4.120 0.001 0.000 0.308 191 V C -1.263 174.958 176.094 0.211 0.000 1.062 191 V CA -0.877 61.566 62.300 0.239 0.000 0.901 191 V CB 2.224 34.266 31.823 0.366 0.000 1.003 191 V HN 0.729 nan 8.190 nan 0.000 0.425 192 D N 2.621 123.063 120.400 0.071 0.000 2.629 192 D HA 0.348 4.988 4.640 0.001 0.000 0.250 192 D C -1.685 174.560 176.300 -0.091 0.000 1.126 192 D CA -0.212 53.815 54.000 0.046 0.000 0.852 192 D CB 2.805 43.619 40.800 0.024 0.000 1.335 192 D HN 0.546 nan 8.370 nan 0.000 0.518 193 Y N 1.230 121.373 120.300 -0.261 0.000 2.331 193 Y HA 0.541 5.091 4.550 0.001 0.000 0.334 193 Y C -0.492 175.237 175.900 -0.284 0.000 0.960 193 Y CA -0.624 57.102 58.100 -0.623 0.000 1.130 193 Y CB 1.616 39.495 38.460 -0.969 0.000 1.164 193 Y HN 0.386 nan 8.280 nan 0.000 0.458 194 G N 5.625 113.770 108.800 -1.093 0.000 2.519 194 G HA2 0.745 4.705 3.960 0.001 0.000 0.307 194 G HA3 0.745 4.705 3.960 0.001 0.000 0.307 194 G C -1.805 172.609 174.900 -0.810 0.000 1.266 194 G CA -1.351 43.287 45.100 -0.771 0.000 0.970 194 G HN 0.854 nan 8.290 nan 0.000 0.481 195 R N -0.219 120.000 120.500 -0.468 0.000 2.594 195 R HA 0.725 5.065 4.340 0.001 0.000 0.265 195 R C -0.493 175.715 176.300 -0.153 0.000 1.070 195 R CA -0.901 55.034 56.100 -0.275 0.000 0.909 195 R CB 1.318 31.525 30.300 -0.155 0.000 1.243 195 R HN 0.822 nan 8.270 nan 0.000 0.455 196 A N 1.968 124.722 122.820 -0.111 0.000 2.477 196 A HA 0.233 4.554 4.320 0.001 0.000 0.246 196 A C -0.478 177.074 177.584 -0.053 0.000 1.078 196 A CA -0.244 51.740 52.037 -0.089 0.000 0.770 196 A CB 0.107 19.064 19.000 -0.072 0.000 1.011 196 A HN 0.689 nan 8.150 nan 0.000 0.494 197 N N 1.945 120.610 118.700 -0.059 0.000 2.626 197 N HA 0.269 5.010 4.740 0.001 0.000 0.249 197 N C -0.381 175.100 175.510 -0.048 0.000 1.021 197 N CA -0.131 52.901 53.050 -0.030 0.000 0.886 197 N CB 0.894 39.369 38.487 -0.019 0.000 1.149 197 N HN 0.690 nan 8.380 nan 0.000 0.517 198 T N 0.174 114.710 114.554 -0.030 0.000 2.913 198 T HA 0.281 4.632 4.350 0.001 0.000 0.297 198 T C 0.561 175.248 174.700 -0.022 0.000 1.029 198 T CA -0.356 61.722 62.100 -0.038 0.000 1.104 198 T CB 0.527 69.401 68.868 0.011 0.000 0.964 198 T HN 0.298 nan 8.240 nan 0.000 0.532 199 T N 2.652 117.166 114.554 -0.065 0.000 2.926 199 T HA 0.130 4.481 4.350 0.001 0.000 0.307 199 T C 0.348 175.114 174.700 0.110 0.000 1.059 199 T CA -0.279 61.803 62.100 -0.029 0.000 1.122 199 T CB 0.396 69.161 68.868 -0.171 0.000 0.972 199 T HN 0.810 nan 8.240 nan 0.000 0.545 200 D N 0.422 120.880 120.400 0.096 0.000 2.493 200 D HA 0.324 4.965 4.640 0.001 0.000 0.240 200 D C 1.342 177.735 176.300 0.155 0.000 1.142 200 D CA 1.730 55.791 54.000 0.102 0.000 0.872 200 D CB -0.138 40.699 40.800 0.062 0.000 1.173 200 D HN 0.733 nan 8.370 nan 0.000 0.467 201 G N 2.225 111.084 108.800 0.099 0.000 2.279 201 G HA2 -0.269 3.691 3.960 0.001 0.000 0.223 201 G HA3 -0.269 3.691 3.960 0.001 0.000 0.223 201 G C -0.013 174.842 174.900 -0.074 0.000 1.015 201 G CA 0.129 45.232 45.100 0.004 0.000 0.621 201 G HN 0.500 nan 8.290 nan 0.000 0.506 202 Y N 1.230 121.512 120.300 -0.030 0.000 2.354 202 Y HA 0.729 5.279 4.550 0.001 0.000 0.322 202 Y C 0.888 176.778 175.900 -0.017 0.000 1.253 202 Y CA -0.190 57.870 58.100 -0.066 0.000 1.272 202 Y CB 1.244 39.631 38.460 -0.122 0.000 1.255 202 Y HN 0.125 nan 8.280 nan 0.000 0.500 203 K N 1.479 121.970 120.400 0.152 0.000 2.512 203 K HA 0.541 4.861 4.320 0.001 0.000 0.263 203 K C -1.532 175.213 176.600 0.243 0.000 0.966 203 K CA -0.906 55.504 56.287 0.206 0.000 0.851 203 K CB 2.336 35.031 32.500 0.325 0.000 1.395 203 K HN 0.437 nan 8.250 nan 0.000 0.440 204 L N 1.684 123.050 121.223 0.238 0.000 2.418 204 L HA 0.426 4.767 4.340 0.001 0.000 0.265 204 L C 0.646 177.772 176.870 0.427 0.000 1.143 204 L CA -0.531 54.458 54.840 0.249 0.000 0.809 204 L CB 1.011 43.150 42.059 0.133 0.000 1.124 204 L HN 0.763 nan 8.230 nan 0.000 0.456 205 A N 1.200 124.304 122.820 0.473 0.000 2.310 205 A HA 0.156 4.477 4.320 0.001 0.000 0.260 205 A C -0.435 177.251 177.584 0.172 0.000 1.112 205 A CA -0.446 51.821 52.037 0.383 0.000 0.804 205 A CB -0.007 19.173 19.000 0.300 0.000 1.081 205 A HN 0.746 nan 8.150 nan 0.000 0.499 206 D N -0.495 119.945 120.400 0.066 0.000 2.425 206 D HA 0.418 5.058 4.640 0.001 0.000 0.247 206 D C 1.110 177.434 176.300 0.039 0.000 1.147 206 D CA 1.850 55.864 54.000 0.025 0.000 0.879 206 D CB 0.619 41.408 40.800 -0.019 0.000 1.179 206 D HN 1.037 nan 8.370 nan 0.000 0.456 207 G N 1.451 110.270 108.800 0.033 0.000 2.232 207 G HA2 -0.192 3.768 3.960 0.001 0.000 0.226 207 G HA3 -0.192 3.768 3.960 0.001 0.000 0.226 207 G C 0.589 175.498 174.900 0.015 0.000 0.996 207 G CA -0.069 45.044 45.100 0.021 0.000 0.626 207 G HN 0.876 nan 8.290 nan 0.000 0.509 208 A N 0.843 123.683 122.820 0.034 0.000 2.561 208 A HA 0.549 4.869 4.320 0.001 0.000 0.234 208 A C 1.819 179.408 177.584 0.009 0.000 1.055 208 A CA 1.521 53.571 52.037 0.021 0.000 0.756 208 A CB 0.231 19.260 19.000 0.048 0.000 0.986 208 A HN 1.749 nan 8.150 nan 0.000 0.505 209 S N 1.511 117.202 115.700 -0.014 0.000 2.406 209 S HA -0.086 4.385 4.470 0.001 0.000 0.228 209 S C 1.567 176.172 174.600 0.007 0.000 1.020 209 S CA 1.045 59.242 58.200 -0.005 0.000 0.965 209 S CB -0.214 62.972 63.200 -0.023 0.000 0.798 209 S HN 0.989 nan 8.310 nan 0.000 0.488 210 K N 0.895 121.290 120.400 -0.009 0.000 7.382 210 K HA -0.270 4.050 4.320 0.001 0.000 0.476 210 K C -0.541 176.030 176.600 -0.049 0.000 0.371 210 K CA 2.459 58.738 56.287 -0.012 0.000 1.942 210 K CB -1.903 30.611 32.500 0.024 0.000 0.717 210 K HN 0.751 nan 8.250 nan 0.000 0.835 211 D N -1.509 118.868 120.400 -0.038 0.000 2.652 211 D HA 0.690 5.330 4.640 0.001 0.000 0.285 211 D C 0.038 176.278 176.300 -0.100 0.000 1.173 211 D CA 0.210 54.133 54.000 -0.129 0.000 0.981 211 D CB 1.561 42.323 40.800 -0.064 0.000 1.440 211 D HN 0.418 nan 8.370 nan 0.000 0.485 212 G N -2.121 106.533 108.800 -0.245 0.000 2.451 212 G HA2 0.481 4.441 3.960 0.001 0.000 0.292 212 G HA3 0.481 4.441 3.960 0.001 0.000 0.292 212 G C -2.281 172.455 174.900 -0.274 0.000 1.427 212 G CA -1.118 43.925 45.100 -0.095 0.000 0.792 212 G HN 0.321 nan 8.290 nan 0.000 0.498 213 W N -0.480 120.773 121.300 -0.078 0.000 2.962 213 W HA 0.822 5.482 4.660 0.001 0.000 0.341 213 W C 0.045 176.315 176.519 -0.416 0.000 1.155 213 W CA -0.793 56.422 57.345 -0.217 0.000 1.165 213 W CB 2.553 31.903 29.460 -0.183 0.000 1.435 213 W HN 0.524 nan 8.180 nan 0.000 0.546 214 M N 2.449 121.826 119.600 -0.370 0.000 2.378 214 M HA 0.546 5.027 4.480 0.001 0.000 0.289 214 M C -2.202 173.747 176.300 -0.584 0.000 1.136 214 M CA -0.408 54.659 55.300 -0.388 0.000 0.917 214 M CB 1.535 33.992 32.600 -0.237 0.000 1.669 214 M HN 0.377 nan 8.290 nan 0.000 0.461 215 F N 1.418 121.360 119.950 -0.013 0.000 2.520 215 F HA 0.695 5.223 4.527 0.001 0.000 0.322 215 F C -0.188 175.506 175.800 -0.177 0.000 1.103 215 F CA -0.562 57.420 58.000 -0.030 0.000 0.926 215 F CB 2.551 41.572 39.000 0.036 0.000 1.154 215 F HN 0.368 nan 8.300 nan 0.000 0.453 216 T N 1.980 116.462 114.554 -0.119 0.000 2.893 216 T HA 0.806 5.157 4.350 0.001 0.000 0.293 216 T C -1.184 173.423 174.700 -0.155 0.000 1.027 216 T CA -0.816 61.076 62.100 -0.348 0.000 0.988 216 T CB 1.821 70.011 68.868 -1.130 0.000 1.043 216 T HN 0.751 nan 8.240 nan 0.000 0.461 217 A N 2.492 125.267 122.820 -0.074 0.000 2.375 217 A HA 0.750 5.070 4.320 0.001 0.000 0.295 217 A C -0.797 176.831 177.584 0.073 0.000 1.066 217 A CA -0.677 51.391 52.037 0.052 0.000 0.722 217 A CB 1.215 20.273 19.000 0.097 0.000 1.206 217 A HN 0.797 nan 8.150 nan 0.000 0.435 218 E N 2.056 122.354 120.200 0.163 0.000 2.218 218 E HA 0.338 4.689 4.350 0.001 0.000 0.263 218 E C -1.502 175.261 176.600 0.270 0.000 0.879 218 E CA -0.517 56.016 56.400 0.222 0.000 0.762 218 E CB 1.091 30.979 29.700 0.313 0.000 1.166 218 E HN 0.805 nan 8.360 nan 0.000 0.415 219 H N 3.561 122.759 119.070 0.213 0.000 2.481 219 H HA 0.373 4.930 4.556 0.001 0.000 0.333 219 H C -1.280 174.152 175.328 0.173 0.000 1.066 219 H CA -0.293 55.875 56.048 0.199 0.000 1.209 219 H CB 1.503 31.406 29.762 0.234 0.000 1.445 219 H HN 0.431 nan 8.280 nan 0.000 0.488 220 T N 4.964 119.287 114.554 -0.384 0.000 2.779 220 T HA 0.131 4.481 4.350 0.001 0.000 0.280 220 T C -0.264 174.240 174.700 -0.327 0.000 0.987 220 T CA -0.683 61.280 62.100 -0.228 0.000 0.966 220 T CB 1.556 70.323 68.868 -0.168 0.000 0.933 220 T HN 0.506 nan 8.240 nan 0.000 0.442 221 Q N 2.151 121.925 119.800 -0.043 0.000 2.333 221 Q HA 0.492 4.832 4.340 0.001 0.000 0.268 221 Q C -0.901 175.169 176.000 0.116 0.000 1.007 221 Q CA -0.357 55.480 55.803 0.057 0.000 0.810 221 Q CB 1.196 30.060 28.738 0.210 0.000 1.264 221 Q HN 0.594 nan 8.270 nan 0.000 0.452 222 S N 5.274 121.025 115.700 0.085 0.000 2.523 222 S HA 0.797 5.267 4.470 0.001 0.000 0.275 222 S C -0.225 174.435 174.600 0.100 0.000 1.281 222 S CA -0.356 57.907 58.200 0.104 0.000 1.050 222 S CB 0.058 63.298 63.200 0.067 0.000 0.937 222 S HN 0.714 nan 8.310 nan 0.000 0.492 223 M N 0.455 120.120 119.600 0.108 0.000 2.853 223 M HA 0.392 4.872 4.480 0.001 0.000 0.273 223 M C -1.428 174.922 176.300 0.084 0.000 1.128 223 M CA -1.116 54.236 55.300 0.087 0.000 0.814 223 M CB 0.369 33.023 32.600 0.089 0.000 1.667 223 M HN 0.171 nan 8.290 nan 0.000 0.519 224 L N 0.724 121.988 121.223 0.068 0.000 3.936 224 L HA -0.232 4.109 4.340 0.001 0.000 0.453 224 L C 0.414 177.329 176.870 0.074 0.000 1.158 224 L CA 1.662 56.541 54.840 0.065 0.000 0.831 224 L CB -2.429 39.668 42.059 0.063 0.000 1.746 224 L HN 1.042 nan 8.230 nan 0.000 0.912 225 K N -2.007 118.438 120.400 0.076 0.000 3.016 225 K HA -0.190 4.131 4.320 0.001 0.000 0.262 225 K C 1.035 177.700 176.600 0.109 0.000 1.043 225 K CA 0.952 57.290 56.287 0.085 0.000 0.761 225 K CB -1.255 31.291 32.500 0.077 0.000 1.230 225 K HN 0.859 nan 8.250 nan 0.000 0.485 226 G N -0.767 108.099 108.800 0.110 0.000 2.827 226 G HA2 0.627 4.588 3.960 0.001 0.000 0.202 226 G HA3 0.627 4.588 3.960 0.001 0.000 0.202 226 G C -1.485 173.511 174.900 0.160 0.000 1.185 226 G CA -0.144 45.023 45.100 0.112 0.000 0.920 226 G HN 0.304 nan 8.290 nan 0.000 0.550 227 Y N -1.277 119.092 120.300 0.115 0.000 2.764 227 Y HA 0.780 5.331 4.550 0.001 0.000 0.331 227 Y C -1.352 174.600 175.900 0.088 0.000 1.280 227 Y CA -1.545 56.599 58.100 0.074 0.000 1.065 227 Y CB 1.552 40.023 38.460 0.019 0.000 1.319 227 Y HN 0.630 nan 8.280 nan 0.000 0.453 228 N N 1.363 120.285 118.700 0.370 0.000 2.397 228 N HA 0.324 5.064 4.740 0.001 0.000 0.291 228 N C -2.176 173.505 175.510 0.284 0.000 1.065 228 N CA -0.611 52.617 53.050 0.296 0.000 0.884 228 N CB 2.282 40.944 38.487 0.292 0.000 1.551 228 N HN 0.822 nan 8.380 nan 0.000 0.487 229 K N 2.552 123.037 120.400 0.141 0.000 2.292 229 K HA 0.373 4.694 4.320 0.001 0.000 0.257 229 K C -1.358 175.359 176.600 0.194 0.000 0.940 229 K CA -0.633 55.698 56.287 0.073 0.000 0.811 229 K CB 1.893 34.288 32.500 -0.175 0.000 1.120 229 K HN 0.342 nan 8.250 nan 0.000 0.428 230 F N 3.721 123.759 119.950 0.147 0.000 2.449 230 F HA 0.419 4.946 4.527 0.001 0.000 0.342 230 F C -1.051 174.833 175.800 0.141 0.000 1.127 230 F CA -0.763 57.326 58.000 0.149 0.000 0.975 230 F CB 1.006 40.102 39.000 0.160 0.000 1.146 230 F HN 0.122 nan 8.300 nan 0.000 0.444 231 V N 6.326 125.920 119.914 -0.534 0.000 2.604 231 V HA 0.668 4.788 4.120 0.001 0.000 0.305 231 V C -0.913 174.858 176.094 -0.539 0.000 1.043 231 V CA -0.934 61.127 62.300 -0.397 0.000 0.888 231 V CB 1.732 33.368 31.823 -0.311 0.000 0.995 231 V HN 0.554 nan 8.190 nan 0.000 0.429 232 V N 4.286 124.026 119.914 -0.290 0.000 2.577 232 V HA 0.557 4.678 4.120 0.001 0.000 0.303 232 V C -0.619 175.458 176.094 -0.029 0.000 1.042 232 V CA -0.429 61.800 62.300 -0.117 0.000 0.872 232 V CB 1.858 33.690 31.823 0.015 0.000 0.998 232 V HN 0.989 nan 8.190 nan 0.000 0.423 233 Q N 3.056 122.869 119.800 0.022 0.000 2.359 233 Q HA 0.592 4.932 4.340 0.001 0.000 0.274 233 Q C -1.970 174.003 176.000 -0.045 0.000 1.074 233 Q CA -0.806 54.975 55.803 -0.036 0.000 0.810 233 Q CB 3.439 32.110 28.738 -0.113 0.000 1.342 233 Q HN 0.739 nan 8.270 nan 0.000 0.427 234 Y N 0.798 120.932 120.300 -0.276 0.000 2.354 234 Y HA 0.713 5.263 4.550 0.001 0.000 0.330 234 Y C -1.687 174.084 175.900 -0.215 0.000 1.011 234 Y CA -0.604 57.181 58.100 -0.526 0.000 1.099 234 Y CB 1.339 39.330 38.460 -0.782 0.000 1.179 234 Y HN 0.725 nan 8.280 nan 0.000 0.442 235 A N 3.804 126.152 122.820 -0.788 0.000 2.380 235 A HA 0.867 5.187 4.320 0.001 0.000 0.315 235 A C -0.920 176.277 177.584 -0.644 0.000 1.101 235 A CA -0.685 51.034 52.037 -0.530 0.000 0.771 235 A CB 1.553 20.376 19.000 -0.295 0.000 1.287 235 A HN 0.655 nan 8.150 nan 0.000 0.436 236 T N 1.363 115.737 114.554 -0.299 0.000 2.876 236 T HA 0.510 4.861 4.350 0.001 0.000 0.289 236 T C -0.099 174.600 174.700 -0.001 0.000 1.014 236 T CA 0.135 62.159 62.100 -0.126 0.000 0.986 236 T CB 1.129 70.045 68.868 0.080 0.000 1.021 236 T HN 0.809 nan 8.240 nan 0.000 0.458 237 D N 2.277 122.712 120.400 0.059 0.000 4.078 237 D HA -0.341 4.300 4.640 0.001 0.000 0.196 237 D C 1.815 178.148 176.300 0.056 0.000 0.717 237 D CA 2.064 56.114 54.000 0.084 0.000 0.950 237 D CB -1.231 39.617 40.800 0.080 0.000 0.423 237 D HN 0.699 nan 8.370 nan 0.000 0.373 238 A N -0.129 122.690 122.820 -0.002 0.000 2.131 238 A HA -0.130 4.190 4.320 0.001 0.000 0.220 238 A C 2.009 179.562 177.584 -0.052 0.000 1.158 238 A CA 2.017 54.028 52.037 -0.043 0.000 0.665 238 A CB -0.336 18.605 19.000 -0.098 0.000 0.795 238 A HN 0.393 nan 8.150 nan 0.000 0.460 239 M N 0.022 119.587 119.600 -0.059 0.000 2.495 239 M HA 0.005 4.485 4.480 0.001 0.000 0.237 239 M C 1.810 178.089 176.300 -0.035 0.000 1.131 239 M CA 1.456 56.709 55.300 -0.078 0.000 1.032 239 M CB -1.181 31.342 32.600 -0.127 0.000 1.513 239 M HN 0.628 nan 8.290 nan 0.000 0.488 240 T N -3.359 111.222 114.554 0.044 0.000 3.035 240 T HA 0.018 4.369 4.350 0.001 0.000 0.259 240 T C 1.765 176.569 174.700 0.173 0.000 1.078 240 T CA 1.125 63.276 62.100 0.085 0.000 1.132 240 T CB -0.306 68.682 68.868 0.200 0.000 0.900 240 T HN 0.173 nan 8.240 nan 0.000 0.480 241 T N 1.838 116.528 114.554 0.227 0.000 2.639 241 T HA -0.086 4.264 4.350 0.001 0.000 0.261 241 T C 1.994 176.756 174.700 0.102 0.000 1.053 241 T CA 1.287 63.527 62.100 0.234 0.000 1.158 241 T CB -0.387 68.561 68.868 0.134 0.000 0.863 241 T HN 0.345 nan 8.240 nan 0.000 0.413 242 Q N 0.602 120.423 119.800 0.034 0.000 2.046 242 Q HA -0.045 4.295 4.340 0.001 0.000 0.200 242 Q C 1.709 177.713 176.000 0.007 0.000 0.975 242 Q CA 1.370 57.171 55.803 -0.002 0.000 0.836 242 Q CB -0.460 28.253 28.738 -0.041 0.000 0.896 242 Q HN 0.711 nan 8.270 nan 0.000 0.428 243 G N 1.023 109.824 108.800 0.001 0.000 2.160 243 G HA2 -0.280 3.680 3.960 0.001 0.000 0.251 243 G HA3 -0.280 3.680 3.960 0.001 0.000 0.251 243 G C 0.441 175.341 174.900 -0.000 0.000 1.008 243 G CA 0.859 45.960 45.100 0.002 0.000 0.724 243 G HN 0.447 nan 8.290 nan 0.000 0.514 244 K N -1.290 119.101 120.400 -0.016 0.000 2.517 244 K HA 0.478 4.798 4.320 0.001 0.000 0.210 244 K C 1.537 178.182 176.600 0.076 0.000 1.166 244 K CA 0.315 56.609 56.287 0.011 0.000 1.030 244 K CB 1.360 33.836 32.500 -0.040 0.000 0.974 244 K HN 1.151 nan 8.250 nan 0.000 0.585 245 G N 1.213 110.024 108.800 0.017 0.000 2.296 245 G HA2 -0.209 3.752 3.960 0.001 0.000 0.188 245 G HA3 -0.209 3.752 3.960 0.001 0.000 0.188 245 G C -0.242 174.637 174.900 -0.035 0.000 1.000 245 G CA -0.541 44.584 45.100 0.041 0.000 0.672 245 G HN 0.190 nan 8.290 nan 0.000 0.483 246 Q N 0.577 120.339 119.800 -0.063 0.000 2.235 246 Q HA 0.684 5.024 4.340 0.001 0.000 0.250 246 Q C 0.270 176.195 176.000 -0.124 0.000 0.909 246 Q CA 0.114 55.854 55.803 -0.106 0.000 0.910 246 Q CB 1.784 30.462 28.738 -0.100 0.000 1.223 246 Q HN 0.594 nan 8.270 nan 0.000 0.432 247 A N 2.662 125.382 122.820 -0.165 0.000 2.327 247 A HA 0.449 4.769 4.320 0.001 0.000 0.283 247 A C -0.302 177.202 177.584 -0.134 0.000 1.127 247 A CA -0.533 51.401 52.037 -0.172 0.000 0.810 247 A CB 0.495 19.350 19.000 -0.243 0.000 1.066 247 A HN 0.617 nan 8.150 nan 0.000 0.492 248 R N 2.789 123.225 120.500 -0.107 0.000 2.748 248 R HA 0.199 4.540 4.340 0.001 0.000 0.283 248 R C 1.043 177.290 176.300 -0.087 0.000 1.507 248 R CA 0.240 56.286 56.100 -0.089 0.000 1.666 248 R CB 0.587 30.851 30.300 -0.061 0.000 1.237 248 R HN 0.902 nan 8.270 nan 0.000 0.633 249 G N 0.472 109.213 108.800 -0.099 0.000 2.509 249 G HA2 -0.202 3.759 3.960 0.001 0.000 0.218 249 G HA3 -0.202 3.759 3.960 0.001 0.000 0.218 249 G C 0.966 175.830 174.900 -0.060 0.000 1.124 249 G CA 0.745 45.796 45.100 -0.082 0.000 0.776 249 G HN 0.445 nan 8.290 nan 0.000 0.547 250 S N -0.394 115.267 115.700 -0.066 0.000 2.663 250 S HA 0.185 4.656 4.470 0.001 0.000 0.243 250 S C -0.020 174.550 174.600 -0.051 0.000 1.009 250 S CA -0.325 57.848 58.200 -0.046 0.000 0.988 250 S CB 0.304 63.468 63.200 -0.059 0.000 0.896 250 S HN 0.152 nan 8.310 nan 0.000 0.502 251 D N 1.636 121.992 120.400 -0.074 0.000 2.493 251 D HA 0.404 5.044 4.640 0.001 0.000 0.240 251 D C 1.373 177.609 176.300 -0.107 0.000 1.142 251 D CA 2.111 56.055 54.000 -0.093 0.000 0.872 251 D CB -0.006 40.727 40.800 -0.111 0.000 1.173 251 D HN 0.470 nan 8.370 nan 0.000 0.467 252 G N 2.141 110.887 108.800 -0.091 0.000 2.179 252 G HA2 -0.217 3.743 3.960 0.001 0.000 0.220 252 G HA3 -0.217 3.743 3.960 0.001 0.000 0.220 252 G C 0.356 175.251 174.900 -0.009 0.000 0.990 252 G CA 0.141 45.191 45.100 -0.084 0.000 0.646 252 G HN 0.609 nan 8.290 nan 0.000 0.517 253 S N 0.310 116.026 115.700 0.027 0.000 2.592 253 S HA 0.745 5.215 4.470 0.001 0.000 0.271 253 S C 0.425 175.101 174.600 0.127 0.000 1.326 253 S CA 0.554 58.819 58.200 0.109 0.000 1.024 253 S CB 1.597 64.887 63.200 0.151 0.000 0.921 253 S HN 1.825 nan 8.310 nan 0.000 0.527 254 S N 0.389 116.200 115.700 0.185 0.000 2.587 254 S HA 0.796 5.266 4.470 0.001 0.000 0.269 254 S C -1.017 173.733 174.600 0.250 0.000 1.154 254 S CA -0.849 57.467 58.200 0.193 0.000 0.824 254 S CB 1.321 64.610 63.200 0.149 0.000 1.118 254 S HN 0.985 nan 8.310 nan 0.000 0.462 255 S N 0.281 116.156 115.700 0.292 0.000 2.596 255 S HA 0.907 5.378 4.470 0.001 0.000 0.270 255 S C -1.266 173.586 174.600 0.421 0.000 1.155 255 S CA -0.986 57.434 58.200 0.366 0.000 0.827 255 S CB 1.215 64.678 63.200 0.439 0.000 1.130 255 S HN 2.001 nan 8.310 nan 0.000 0.467 256 F N -1.242 118.837 119.950 0.215 0.000 2.596 256 F HA 0.842 5.370 4.527 0.001 0.000 0.311 256 F C -1.081 174.825 175.800 0.176 0.000 1.116 256 F CA -0.675 57.425 58.000 0.166 0.000 0.957 256 F CB 1.419 40.494 39.000 0.126 0.000 1.250 256 F HN 0.579 nan 8.300 nan 0.000 0.444 257 T N 2.901 117.511 114.554 0.092 0.000 2.829 257 T HA 0.620 4.970 4.350 0.001 0.000 0.280 257 T C -0.839 173.905 174.700 0.074 0.000 0.999 257 T CA -0.665 61.403 62.100 -0.054 0.000 0.983 257 T CB 1.870 70.706 68.868 -0.053 0.000 0.968 257 T HN 0.877 nan 8.240 nan 0.000 0.446 266 I N 2.270 122.698 120.570 -0.238 0.000 2.418 266 I HA 0.273 4.443 4.170 0.001 0.000 0.287 266 I C -0.343 175.355 176.117 -0.698 0.000 1.008 266 I CA -0.934 60.094 61.300 -0.454 0.000 1.104 266 I CB 1.539 39.272 38.000 -0.444 0.000 1.264 266 I HN 0.308 nan 8.210 nan 0.000 0.438 267 N N 6.486 124.686 118.700 -0.834 0.000 2.434 267 N HA 0.319 5.060 4.740 0.001 0.000 0.272 267 N C -1.358 173.496 175.510 -1.093 0.000 1.040 267 N CA -0.282 52.167 53.050 -1.002 0.000 0.956 267 N CB 1.347 38.935 38.487 -1.498 0.000 1.108 267 N HN 0.376 nan 8.380 nan 0.000 0.481 268 Y N 0.232 120.164 120.300 -0.615 0.000 2.335 268 Y HA 0.439 4.990 4.550 0.001 0.000 0.338 268 Y C 0.258 176.156 175.900 -0.003 0.000 0.977 268 Y CA -1.064 56.805 58.100 -0.385 0.000 1.114 268 Y CB 1.469 39.455 38.460 -0.789 0.000 1.182 268 Y HN 0.493 nan 8.280 nan 0.000 0.463 269 A N 4.453 127.442 122.820 0.280 0.000 2.279 269 A HA 0.362 4.683 4.320 0.001 0.000 0.306 269 A C -0.030 177.638 177.584 0.140 0.000 1.300 269 A CA -0.775 51.298 52.037 0.059 0.000 0.925 269 A CB -0.225 18.564 19.000 -0.352 0.000 1.152 269 A HN 0.781 nan 8.150 nan 0.000 0.544 270 N N 1.500 120.321 118.700 0.202 0.000 2.297 270 N HA 0.029 4.770 4.740 0.001 0.000 0.232 270 N C 0.212 175.790 175.510 0.113 0.000 1.311 270 N CA 0.172 53.335 53.050 0.187 0.000 0.897 270 N CB 0.450 39.054 38.487 0.194 0.000 1.137 270 N HN 0.690 nan 8.380 nan 0.000 0.449 271 K N 0.683 121.136 120.400 0.088 0.000 2.412 271 K HA 0.092 4.412 4.320 0.001 0.000 0.281 271 K C -0.719 175.918 176.600 0.062 0.000 1.027 271 K CA -0.315 56.007 56.287 0.059 0.000 0.989 271 K CB 0.426 32.952 32.500 0.042 0.000 0.935 271 K HN 0.174 nan 8.250 nan 0.000 0.475 272 V N 6.744 126.691 119.914 0.055 0.000 2.479 272 V HA -0.018 4.102 4.120 0.001 0.000 0.281 272 V C 0.762 176.852 176.094 -0.006 0.000 1.031 272 V CA 0.018 62.340 62.300 0.036 0.000 1.038 272 V CB 0.576 32.421 31.823 0.038 0.000 0.981 272 V HN 0.696 nan 8.190 nan 0.000 0.478 273 I N 6.463 127.016 120.570 -0.030 0.000 2.227 273 I HA 0.231 4.401 4.170 0.001 0.000 0.297 273 I C 0.868 176.876 176.117 -0.182 0.000 1.173 273 I CA -0.660 60.593 61.300 -0.078 0.000 1.356 273 I CB -0.208 37.757 38.000 -0.058 0.000 1.485 273 I HN 0.886 nan 8.210 nan 0.000 0.604 274 N N 4.544 123.143 118.700 -0.169 0.000 2.260 274 N HA -0.081 4.659 4.740 0.001 0.000 0.230 274 N C 0.215 175.455 175.510 -0.450 0.000 1.323 274 N CA 0.018 52.931 53.050 -0.228 0.000 0.897 274 N CB 0.200 38.611 38.487 -0.126 0.000 1.146 274 N HN 0.594 nan 8.380 nan 0.000 0.460 275 N N -1.609 116.831 118.700 -0.433 0.000 2.321 275 N HA 0.102 4.843 4.740 0.001 0.000 0.242 275 N C -1.066 174.335 175.510 -0.181 0.000 1.141 275 N CA -0.579 52.079 53.050 -0.654 0.000 0.864 275 N CB -0.553 37.754 38.487 -0.301 0.000 1.100 275 N HN 0.355 nan 8.380 nan 0.000 0.510 276 N N 0.844 119.481 118.700 -0.106 0.000 2.454 276 N HA 0.437 5.177 4.740 0.001 0.000 0.260 276 N C 0.818 176.465 175.510 0.227 0.000 1.218 276 N CA 0.993 54.082 53.050 0.065 0.000 0.904 276 N CB 1.019 39.532 38.487 0.044 0.000 1.065 276 N HN 0.599 nan 8.380 nan 0.000 0.462 277 G N 0.954 109.904 108.800 0.251 0.000 2.373 277 G HA2 0.036 3.997 3.960 0.001 0.000 0.250 277 G HA3 0.036 3.997 3.960 0.001 0.000 0.250 277 G C -1.766 173.221 174.900 0.145 0.000 1.304 277 G CA -0.729 44.535 45.100 0.275 0.000 0.948 277 G HN 0.741 nan 8.290 nan 0.000 0.474 278 N N -1.158 117.575 118.700 0.056 0.000 2.610 278 N HA 0.628 5.368 4.740 0.001 0.000 0.264 278 N C -1.010 174.386 175.510 -0.190 0.000 1.348 278 N CA -0.789 52.187 53.050 -0.123 0.000 0.819 278 N CB 2.443 40.901 38.487 -0.048 0.000 1.521 278 N HN 0.860 nan 8.380 nan 0.000 0.497 279 M N 0.824 120.207 119.600 -0.362 0.000 2.393 279 M HA 0.451 4.932 4.480 0.001 0.000 0.299 279 M C -2.292 173.849 176.300 -0.265 0.000 1.103 279 M CA -0.560 54.592 55.300 -0.247 0.000 0.910 279 M CB 2.403 34.865 32.600 -0.230 0.000 1.659 279 M HN 0.742 nan 8.290 nan 0.000 0.445 280 W N 4.226 125.522 121.300 -0.006 0.000 2.600 280 W HA 0.590 5.251 4.660 0.001 0.000 0.325 280 W C -0.637 175.862 176.519 -0.032 0.000 1.034 280 W CA -0.551 56.843 57.345 0.082 0.000 1.226 280 W CB 1.604 31.155 29.460 0.152 0.000 1.379 280 W HN 0.512 nan 8.180 nan 0.000 0.466 281 R N 4.779 125.436 120.500 0.262 0.000 2.502 281 R HA 0.606 4.946 4.340 0.001 0.000 0.300 281 R C -1.501 174.846 176.300 0.078 0.000 0.984 281 R CA -0.522 55.623 56.100 0.076 0.000 0.882 281 R CB 0.960 31.256 30.300 -0.005 0.000 1.180 281 R HN 0.621 nan 8.270 nan 0.000 0.444 282 I N 6.082 126.672 120.570 0.033 0.000 2.410 282 I HA 0.379 4.550 4.170 0.001 0.000 0.286 282 I C -0.750 175.301 176.117 -0.111 0.000 1.009 282 I CA -0.710 60.562 61.300 -0.046 0.000 1.111 282 I CB 1.878 39.912 38.000 0.056 0.000 1.262 282 I HN 0.429 nan 8.210 nan 0.000 0.443 283 L N 6.131 127.215 121.223 -0.231 0.000 2.401 283 L HA 0.605 4.945 4.340 0.001 0.000 0.266 283 L C -1.656 175.184 176.870 -0.051 0.000 0.991 283 L CA -0.351 54.394 54.840 -0.158 0.000 0.818 283 L CB 2.367 44.258 42.059 -0.281 0.000 1.321 283 L HN 0.583 nan 8.230 nan 0.000 0.413 284 D N 2.823 123.313 120.400 0.150 0.000 2.855 284 D HA 0.371 5.011 4.640 0.001 0.000 0.241 284 D C -1.569 174.944 176.300 0.355 0.000 1.277 284 D CA -0.164 54.022 54.000 0.309 0.000 0.918 284 D CB 1.418 42.477 40.800 0.433 0.000 1.462 284 D HN 0.759 nan 8.370 nan 0.000 0.559 285 H N 0.498 119.662 119.070 0.157 0.000 2.980 285 H HA 0.839 5.395 4.556 0.001 0.000 0.367 285 H C -0.522 174.694 175.328 -0.186 0.000 1.206 285 H CA -0.940 55.091 56.048 -0.030 0.000 1.126 285 H CB 2.159 31.942 29.762 0.035 0.000 1.838 285 H HN 0.454 nan 8.280 nan 0.000 0.552 286 G N -0.616 107.688 108.800 -0.825 0.000 2.550 286 G HA2 0.645 4.605 3.960 0.001 0.000 0.293 286 G HA3 0.645 4.605 3.960 0.001 0.000 0.293 286 G C -1.897 172.514 174.900 -0.816 0.000 1.402 286 G CA -0.612 43.988 45.100 -0.833 0.000 0.784 286 G HN 1.123 nan 8.290 nan 0.000 0.482 287 A N -0.081 122.330 122.820 -0.683 0.000 2.456 287 A HA 0.789 5.109 4.320 0.001 0.000 0.288 287 A C -0.619 176.873 177.584 -0.153 0.000 1.042 287 A CA -0.276 51.578 52.037 -0.305 0.000 0.738 287 A CB 0.565 19.513 19.000 -0.086 0.000 1.266 287 A HN 1.918 nan 8.150 nan 0.000 0.407 288 I N -1.594 118.988 120.570 0.020 0.000 3.191 288 I HA 0.822 4.993 4.170 0.001 0.000 0.313 288 I C -0.560 175.609 176.117 0.086 0.000 1.193 288 I CA -0.874 60.468 61.300 0.069 0.000 0.968 288 I CB 2.316 40.383 38.000 0.112 0.000 1.262 288 I HN 0.279 nan 8.210 nan 0.000 0.456 289 S N 3.362 119.115 115.700 0.088 0.000 2.449 289 S HA 0.578 5.048 4.470 0.001 0.000 0.310 289 S C -0.521 174.135 174.600 0.092 0.000 1.096 289 S CA -0.543 57.714 58.200 0.094 0.000 1.095 289 S CB 1.330 64.581 63.200 0.084 0.000 1.007 289 S HN 0.356 nan 8.310 nan 0.000 0.474 290 L N 4.034 125.330 121.223 0.122 0.000 2.475 290 L HA 0.481 4.821 4.340 0.001 0.000 0.253 290 L C 1.170 178.129 176.870 0.148 0.000 1.137 290 L CA 0.562 55.460 54.840 0.098 0.000 1.058 290 L CB -0.918 41.165 42.059 0.041 0.000 1.382 290 L HN 1.045 nan 8.230 nan 0.000 0.416 291 G N 2.582 111.445 108.800 0.104 0.000 2.568 291 G HA2 -0.248 3.713 3.960 0.001 0.000 0.222 291 G HA3 -0.248 3.713 3.960 0.001 0.000 0.222 291 G C 0.368 175.315 174.900 0.077 0.000 1.321 291 G CA 0.005 45.164 45.100 0.100 0.000 0.893 291 G HN 0.375 nan 8.290 nan 0.000 0.569 292 D N 0.224 120.654 120.400 0.049 0.000 2.240 292 D HA 0.071 4.711 4.640 0.001 0.000 0.206 292 D C 2.206 178.443 176.300 -0.106 0.000 0.963 292 D CA 1.091 55.081 54.000 -0.016 0.000 0.863 292 D CB 0.060 40.845 40.800 -0.026 0.000 0.973 292 D HN 0.329 nan 8.370 nan 0.000 0.501 293 K N -0.676 119.633 120.400 -0.151 0.000 2.353 293 K HA 0.101 4.422 4.320 0.001 0.000 0.195 293 K C -0.185 176.026 176.600 -0.649 0.000 1.031 293 K CA -0.040 55.931 56.287 -0.527 0.000 1.079 293 K CB 0.734 32.796 32.500 -0.730 0.000 0.857 293 K HN 0.142 nan 8.250 nan 0.000 0.535 294 W N 1.043 122.272 121.300 -0.118 0.000 2.785 294 W HA 0.301 4.962 4.660 0.001 0.000 0.333 294 W C -0.507 175.988 176.519 -0.040 0.000 1.062 294 W CA -0.699 56.611 57.345 -0.057 0.000 1.233 294 W CB 1.435 30.896 29.460 0.002 0.000 1.413 294 W HN -0.203 nan 8.180 nan 0.000 0.489 295 D N 1.820 122.362 120.400 0.236 0.000 2.419 295 D HA 0.697 5.337 4.640 0.001 0.000 0.234 295 D C -1.674 174.721 176.300 0.158 0.000 1.014 295 D CA -0.598 53.482 54.000 0.134 0.000 0.919 295 D CB 2.305 43.128 40.800 0.037 0.000 1.366 295 D HN 0.240 nan 8.370 nan 0.000 0.490 296 L N 1.039 122.325 121.223 0.105 0.000 2.493 296 L HA 0.551 4.891 4.340 0.001 0.000 0.265 296 L C -1.788 175.143 176.870 0.101 0.000 0.954 296 L CA -0.243 54.673 54.840 0.127 0.000 0.844 296 L CB 1.669 43.818 42.059 0.151 0.000 1.302 296 L HN 0.406 nan 8.230 nan 0.000 0.405 297 M N 4.668 124.314 119.600 0.077 0.000 2.508 297 M HA 0.615 5.096 4.480 0.001 0.000 0.327 297 M C -1.622 174.773 176.300 0.159 0.000 1.160 297 M CA -0.664 54.633 55.300 -0.006 0.000 0.980 297 M CB 1.947 34.504 32.600 -0.072 0.000 1.693 297 M HN 0.648 nan 8.290 nan 0.000 0.452 298 Y N 0.134 120.496 120.300 0.103 0.000 2.609 298 Y HA 0.856 5.407 4.550 0.001 0.000 0.336 298 Y C -1.714 174.303 175.900 0.195 0.000 1.129 298 Y CA -1.406 56.774 58.100 0.134 0.000 1.040 298 Y CB 0.817 39.332 38.460 0.092 0.000 1.310 298 Y HN 0.394 nan 8.280 nan 0.000 0.460 299 V N 0.050 120.173 119.914 0.347 0.000 2.971 299 V HA 0.994 5.114 4.120 0.001 0.000 0.309 299 V C -0.375 175.889 176.094 0.283 0.000 1.130 299 V CA -0.528 61.938 62.300 0.276 0.000 0.964 299 V CB 1.753 33.691 31.823 0.192 0.000 1.029 299 V HN 1.406 nan 8.190 nan 0.000 0.427 300 G N 2.491 111.425 108.800 0.223 0.000 2.668 300 G HA2 0.677 4.638 3.960 0.001 0.000 0.284 300 G HA3 0.677 4.638 3.960 0.001 0.000 0.284 300 G C -1.387 173.566 174.900 0.088 0.000 1.456 300 G CA -0.446 44.767 45.100 0.189 0.000 1.214 300 G HN 0.812 nan 8.290 nan 0.000 0.568 301 M N 2.772 122.364 119.600 -0.013 0.000 2.433 301 M HA 0.685 5.165 4.480 0.001 0.000 0.290 301 M C -2.343 173.816 176.300 -0.234 0.000 1.173 301 M CA -1.100 54.094 55.300 -0.176 0.000 0.905 301 M CB 2.804 35.153 32.600 -0.418 0.000 1.692 301 M HN 0.553 nan 8.290 nan 0.000 0.462 302 Y N 3.312 123.379 120.300 -0.389 0.000 2.350 302 Y HA 0.580 5.130 4.550 0.001 0.000 0.338 302 Y C -1.537 174.100 175.900 -0.438 0.000 0.961 302 Y CA -0.270 57.458 58.100 -0.619 0.000 1.100 302 Y CB 1.507 39.528 38.460 -0.732 0.000 1.179 302 Y HN 0.744 nan 8.280 nan 0.000 0.454 303 Q N 5.287 124.449 119.800 -1.064 0.000 2.285 303 Q HA 0.389 4.729 4.340 0.001 0.000 0.269 303 Q C -2.054 173.503 176.000 -0.738 0.000 1.030 303 Q CA -0.836 54.579 55.803 -0.647 0.000 0.788 303 Q CB 1.501 30.078 28.738 -0.270 0.000 1.266 303 Q HN 0.774 nan 8.270 nan 0.000 0.438 304 N N 4.458 122.860 118.700 -0.496 0.000 2.491 304 N HA 0.378 5.119 4.740 0.001 0.000 0.274 304 N C -1.644 173.766 175.510 -0.168 0.000 1.023 304 N CA -0.367 52.496 53.050 -0.312 0.000 0.902 304 N CB 1.075 39.460 38.487 -0.170 0.000 1.267 304 N HN 0.617 nan 8.380 nan 0.000 0.503 305 I N 1.984 122.399 120.570 -0.257 0.000 2.307 305 I HA 0.187 4.358 4.170 0.001 0.000 0.287 305 I C -0.273 175.590 176.117 -0.424 0.000 1.054 305 I CA -0.602 60.431 61.300 -0.446 0.000 1.218 305 I CB 0.794 38.361 38.000 -0.721 0.000 1.398 305 I HN 0.455 nan 8.210 nan 0.000 0.475 306 D N 7.558 127.806 120.400 -0.253 0.000 2.456 306 D HA 0.146 4.787 4.640 0.001 0.000 0.219 306 D C -0.949 175.355 176.300 0.008 0.000 1.126 306 D CA -0.199 53.758 54.000 -0.072 0.000 0.890 306 D CB 0.543 41.382 40.800 0.066 0.000 1.025 306 D HN 0.180 nan 8.370 nan 0.000 0.511 307 W N 2.516 123.834 121.300 0.031 0.000 2.438 307 W HA 0.199 4.859 4.660 0.001 0.000 0.324 307 W C 1.145 177.682 176.519 0.030 0.000 1.119 307 W CA -0.909 56.448 57.345 0.021 0.000 1.221 307 W CB 1.201 30.662 29.460 0.002 0.000 1.253 307 W HN 0.340 nan 8.180 nan 0.000 0.555 308 D N 1.257 121.829 120.400 0.286 0.000 2.133 308 D HA -0.236 4.405 4.640 0.001 0.000 0.195 308 D C 1.531 177.912 176.300 0.135 0.000 0.997 308 D CA 1.830 55.928 54.000 0.163 0.000 0.840 308 D CB -0.224 40.644 40.800 0.113 0.000 0.947 308 D HN 0.413 nan 8.370 nan 0.000 0.452 309 N N 0.066 118.842 118.700 0.126 0.000 2.515 309 N HA -0.090 4.651 4.740 0.001 0.000 0.191 309 N C -0.062 175.527 175.510 0.131 0.000 1.182 309 N CA 0.212 53.319 53.050 0.094 0.000 0.879 309 N CB -0.574 37.924 38.487 0.019 0.000 0.984 309 N HN 0.071 nan 8.380 nan 0.000 0.453 310 N N -0.627 118.175 118.700 0.171 0.000 2.753 310 N HA -0.167 4.574 4.740 0.001 0.000 0.251 310 N C -0.385 175.210 175.510 0.142 0.000 1.097 310 N CA 0.835 53.970 53.050 0.141 0.000 0.786 310 N CB -1.214 37.329 38.487 0.094 0.000 1.137 310 N HN 0.426 nan 8.380 nan 0.000 0.566 311 L N -0.061 121.299 121.223 0.228 0.000 2.629 311 L HA 0.195 4.535 4.340 0.001 0.000 0.230 311 L C 1.806 178.893 176.870 0.363 0.000 1.151 311 L CA 0.085 55.059 54.840 0.224 0.000 0.924 311 L CB 0.029 42.149 42.059 0.102 0.000 1.137 311 L HN 0.120 nan 8.230 nan 0.000 0.457 312 G N 0.404 109.364 108.800 0.266 0.000 2.489 312 G HA2 0.438 4.398 3.960 0.001 0.000 0.271 312 G HA3 0.438 4.398 3.960 0.001 0.000 0.271 312 G C -0.156 174.688 174.900 -0.094 0.000 1.427 312 G CA 0.285 45.347 45.100 -0.063 0.000 1.057 312 G HN 0.211 nan 8.290 nan 0.000 0.532 313 T N -3.142 111.317 114.554 -0.159 0.000 2.889 313 T HA 0.580 4.930 4.350 0.001 0.000 0.315 313 T C -1.271 173.388 174.700 -0.069 0.000 1.291 313 T CA -0.771 61.288 62.100 -0.069 0.000 1.028 313 T CB 2.417 71.303 68.868 0.029 0.000 1.235 313 T HN 0.578 nan 8.240 nan 0.000 0.491 314 E N 1.035 121.238 120.200 0.005 0.000 2.165 314 E HA 0.469 4.820 4.350 0.001 0.000 0.266 314 E C -1.842 174.810 176.600 0.086 0.000 0.889 314 E CA -0.763 55.613 56.400 -0.039 0.000 0.756 314 E CB 1.192 30.934 29.700 0.070 0.000 1.131 314 E HN 0.667 nan 8.360 nan 0.000 0.411 315 W N 6.569 127.657 121.300 -0.353 0.000 2.739 315 W HA 0.498 5.158 4.660 0.001 0.000 0.331 315 W C -2.137 174.185 176.519 -0.328 0.000 1.049 315 W CA -1.348 55.868 57.345 -0.214 0.000 1.234 315 W CB 0.842 30.192 29.460 -0.183 0.000 1.404 315 W HN 0.503 nan 8.180 nan 0.000 0.477 316 W N 4.850 126.195 121.300 0.075 0.000 2.656 316 W HA 0.581 5.241 4.660 0.001 0.000 0.327 316 W C -0.213 176.207 176.519 -0.165 0.000 1.041 316 W CA -0.793 56.529 57.345 -0.040 0.000 1.229 316 W CB 2.407 31.985 29.460 0.196 0.000 1.397 316 W HN 0.267 nan 8.180 nan 0.000 0.479 317 T N 2.562 117.095 114.554 -0.035 0.000 2.993 317 T HA 0.714 5.065 4.350 0.001 0.000 0.312 317 T C -1.734 173.092 174.700 0.210 0.000 1.115 317 T CA -0.455 61.684 62.100 0.064 0.000 1.027 317 T CB 0.786 69.525 68.868 -0.216 0.000 1.116 317 T HN 0.206 nan 8.240 nan 0.000 0.464 318 V N 2.491 122.612 119.914 0.345 0.000 2.888 318 V HA 0.999 5.119 4.120 0.001 0.000 0.309 318 V C 0.356 176.578 176.094 0.212 0.000 1.114 318 V CA -0.641 61.829 62.300 0.284 0.000 0.940 318 V CB 1.833 33.797 31.823 0.236 0.000 1.021 318 V HN 1.198 nan 8.190 nan 0.000 0.426 319 G N 0.916 109.844 108.800 0.214 0.000 2.646 319 G HA2 0.677 4.638 3.960 0.001 0.000 0.291 319 G HA3 0.677 4.638 3.960 0.001 0.000 0.291 319 G C -2.268 172.738 174.900 0.176 0.000 1.445 319 G CA -0.639 44.497 45.100 0.060 0.000 0.814 319 G HN 0.797 nan 8.290 nan 0.000 0.495 320 V N -0.011 119.972 119.914 0.114 0.000 2.932 320 V HA 0.839 4.959 4.120 0.001 0.000 0.307 320 V C -0.889 175.289 176.094 0.140 0.000 1.147 320 V CA -0.958 61.435 62.300 0.155 0.000 0.951 320 V CB 2.292 34.174 31.823 0.099 0.000 1.031 320 V HN 0.933 nan 8.190 nan 0.000 0.426 321 R N 6.595 127.188 120.500 0.155 0.000 2.607 321 R HA 0.496 4.837 4.340 0.001 0.000 0.278 321 R C -2.906 173.477 176.300 0.138 0.000 1.637 321 R CA -1.303 54.882 56.100 0.140 0.000 1.325 321 R CB 1.971 32.352 30.300 0.134 0.000 1.211 321 R HN 0.505 nan 8.270 nan 0.000 0.565 322 P HA 0.179 nan 4.420 nan 0.000 0.282 322 P C -1.070 176.388 177.300 0.263 0.000 1.249 322 P CA -0.499 62.747 63.100 0.243 0.000 0.806 322 P CB 1.544 33.407 31.700 0.272 0.000 0.984 323 M N 3.806 123.566 119.600 0.268 0.000 2.259 323 M HA 0.342 4.823 4.480 0.001 0.000 0.304 323 M C -1.991 174.279 176.300 -0.050 0.000 1.019 323 M CA -1.035 54.328 55.300 0.104 0.000 0.922 323 M CB 1.673 34.284 32.600 0.019 0.000 1.600 323 M HN 0.297 nan 8.290 nan 0.000 0.433 324 Y N 4.763 124.807 120.300 -0.426 0.000 2.331 324 Y HA 0.430 4.980 4.550 0.001 0.000 0.338 324 Y C -0.882 174.563 175.900 -0.757 0.000 0.976 324 Y CA -0.414 57.090 58.100 -0.993 0.000 1.137 324 Y CB 1.061 38.738 38.460 -1.305 0.000 1.172 324 Y HN 0.546 nan 8.280 nan 0.000 0.478 325 K N 6.575 126.170 120.400 -1.341 0.000 2.231 325 K HA 0.059 4.380 4.320 0.001 0.000 0.275 325 K C -0.120 175.912 176.600 -0.947 0.000 1.105 325 K CA -0.219 55.549 56.287 -0.865 0.000 0.931 325 K CB 0.428 32.600 32.500 -0.546 0.000 1.296 325 K HN 0.830 nan 8.250 nan 0.000 0.446 326 W N 1.800 122.842 121.300 -0.430 0.000 2.355 326 W HA -0.183 4.478 4.660 0.001 0.000 0.309 326 W C 1.452 177.868 176.519 -0.171 0.000 1.206 326 W CA 1.056 58.278 57.345 -0.206 0.000 1.284 326 W CB 0.071 29.484 29.460 -0.079 0.000 1.145 326 W HN 0.478 nan 8.180 nan 0.000 0.502 327 T N -5.600 108.997 114.554 0.072 0.000 2.838 327 T HA 0.343 4.694 4.350 0.001 0.000 0.292 327 T C -2.323 172.364 174.700 -0.023 0.000 1.113 327 T CA -1.712 60.406 62.100 0.030 0.000 1.008 327 T CB 1.653 70.568 68.868 0.078 0.000 1.259 327 T HN -0.441 nan 8.240 nan 0.000 0.520 328 P HA 0.099 nan 4.420 nan 0.000 0.220 328 P C 1.288 178.593 177.300 0.009 0.000 1.148 328 P CA 0.840 63.933 63.100 -0.010 0.000 0.803 328 P CB -0.181 31.524 31.700 0.010 0.000 0.782 329 I N -7.229 113.364 120.570 0.039 0.000 4.082 329 I HA 0.356 4.526 4.170 0.001 0.000 0.337 329 I C 0.568 176.710 176.117 0.041 0.000 1.352 329 I CA -0.059 61.283 61.300 0.071 0.000 1.097 329 I CB 0.190 38.269 38.000 0.132 0.000 1.048 329 I HN -0.181 nan 8.210 nan 0.000 0.393 330 M N 2.509 122.094 119.600 -0.026 0.000 2.393 330 M HA 0.610 5.091 4.480 0.001 0.000 0.299 330 M C -1.218 175.043 176.300 -0.064 0.000 1.103 330 M CA -0.262 54.923 55.300 -0.192 0.000 0.910 330 M CB 2.088 34.554 32.600 -0.224 0.000 1.659 330 M HN 0.321 nan 8.290 nan 0.000 0.445 331 S N 1.989 117.630 115.700 -0.098 0.000 2.625 331 S HA 0.716 5.187 4.470 0.001 0.000 0.271 331 S C -1.150 173.516 174.600 0.110 0.000 1.161 331 S CA -0.752 57.476 58.200 0.046 0.000 0.820 331 S CB 2.217 65.360 63.200 -0.094 0.000 1.137 331 S HN 0.637 nan 8.310 nan 0.000 0.470 332 T N 1.503 116.168 114.554 0.185 0.000 2.812 332 T HA 0.665 5.016 4.350 0.001 0.000 0.282 332 T C -1.035 173.745 174.700 0.133 0.000 0.990 332 T CA -0.358 61.872 62.100 0.216 0.000 0.960 332 T CB 0.680 69.794 68.868 0.411 0.000 0.948 332 T HN 0.495 nan 8.240 nan 0.000 0.438 333 L N 3.357 124.660 121.223 0.134 0.000 2.334 333 L HA 0.777 5.117 4.340 0.001 0.000 0.273 333 L C -0.844 176.127 176.870 0.168 0.000 1.013 333 L CA -0.840 54.083 54.840 0.139 0.000 0.816 333 L CB 1.770 43.900 42.059 0.119 0.000 1.278 333 L HN 0.463 nan 8.230 nan 0.000 0.431 334 L N 2.143 123.470 121.223 0.173 0.000 2.408 334 L HA 0.629 4.970 4.340 0.001 0.000 0.268 334 L C -1.002 175.963 176.870 0.158 0.000 0.986 334 L CA -0.026 54.917 54.840 0.172 0.000 0.820 334 L CB 1.968 44.128 42.059 0.169 0.000 1.303 334 L HN 0.692 nan 8.230 nan 0.000 0.411 335 E N 3.679 123.974 120.200 0.159 0.000 2.246 335 E HA 0.663 5.013 4.350 0.001 0.000 0.266 335 E C -2.008 174.664 176.600 0.119 0.000 0.880 335 E CA -0.723 55.764 56.400 0.146 0.000 0.762 335 E CB 2.048 31.850 29.700 0.171 0.000 1.180 335 E HN 0.507 nan 8.360 nan 0.000 0.416 336 V N 3.288 123.236 119.914 0.056 0.000 2.483 336 V HA 0.753 4.874 4.120 0.001 0.000 0.297 336 V C 0.128 176.106 176.094 -0.194 0.000 1.027 336 V CA -0.467 61.839 62.300 0.010 0.000 0.855 336 V CB 1.667 33.510 31.823 0.033 0.000 0.995 336 V HN 0.736 nan 8.190 nan 0.000 0.424 337 G N 2.877 111.464 108.800 -0.355 0.000 2.591 337 G HA2 0.633 4.594 3.960 0.001 0.000 0.306 337 G HA3 0.633 4.594 3.960 0.001 0.000 0.306 337 G C -2.210 172.536 174.900 -0.257 0.000 1.334 337 G CA -0.596 43.892 45.100 -1.020 0.000 0.981 337 G HN 0.567 nan 8.290 nan 0.000 0.491 338 Y N 1.268 121.455 120.300 -0.189 0.000 2.391 338 Y HA 0.588 5.138 4.550 0.001 0.000 0.341 338 Y C -1.141 174.938 175.900 0.299 0.000 0.965 338 Y CA -1.051 57.124 58.100 0.125 0.000 1.067 338 Y CB 2.200 40.714 38.460 0.091 0.000 1.199 338 Y HN 0.420 nan 8.280 nan 0.000 0.450 339 D N 4.696 124.907 120.400 -0.314 0.000 2.646 339 D HA 0.231 4.871 4.640 0.001 0.000 0.245 339 D C -1.493 174.595 176.300 -0.353 0.000 1.099 339 D CA -0.498 53.467 54.000 -0.058 0.000 0.849 339 D CB 2.080 43.018 40.800 0.230 0.000 1.448 339 D HN 0.578 nan 8.370 nan 0.000 0.489 340 N N 1.782 120.511 118.700 0.049 0.000 2.500 340 N HA 0.267 5.007 4.740 0.001 0.000 0.291 340 N C -1.814 173.952 175.510 0.426 0.000 1.092 340 N CA -0.345 52.797 53.050 0.154 0.000 0.890 340 N CB 1.858 40.480 38.487 0.225 0.000 1.466 340 N HN 0.042 nan 8.380 nan 0.000 0.507 341 V N 3.089 123.194 119.914 0.317 0.000 2.444 341 V HA 0.440 4.561 4.120 0.001 0.000 0.294 341 V C 0.177 176.551 176.094 0.467 0.000 1.022 341 V CA -0.890 61.621 62.300 0.353 0.000 0.850 341 V CB 1.731 33.660 31.823 0.177 0.000 0.992 341 V HN 0.470 nan 8.190 nan 0.000 0.426 342 K N 2.701 123.316 120.400 0.358 0.000 2.213 342 K HA 0.424 4.745 4.320 0.001 0.000 0.270 342 K C 0.005 176.572 176.600 -0.054 0.000 1.002 342 K CA -0.094 56.324 56.287 0.218 0.000 0.868 342 K CB 1.777 34.392 32.500 0.191 0.000 1.093 342 K HN 0.747 nan 8.250 nan 0.000 0.454 343 S N 2.969 118.333 115.700 -0.560 0.000 2.510 343 S HA -0.012 4.458 4.470 0.001 0.000 0.279 343 S C 1.121 175.453 174.600 -0.447 0.000 1.284 343 S CA 0.051 57.649 58.200 -1.003 0.000 1.059 343 S CB 1.074 63.138 63.200 -1.894 0.000 0.901 343 S HN 0.766 nan 8.310 nan 0.000 0.491 344 Q N 3.244 122.879 119.800 -0.275 0.000 2.119 344 Q HA -0.161 4.179 4.340 0.001 0.000 0.201 344 Q C 2.009 177.944 176.000 -0.109 0.000 0.972 344 Q CA 1.439 57.170 55.803 -0.121 0.000 0.847 344 Q CB -0.128 28.584 28.738 -0.045 0.000 0.903 344 Q HN 0.942 nan 8.270 nan 0.000 0.433 345 Q N -0.457 119.253 119.800 -0.150 0.000 1.990 345 Q HA -0.152 4.188 4.340 0.001 0.000 0.200 345 Q C 1.976 177.914 176.000 -0.104 0.000 0.980 345 Q CA 2.145 57.897 55.803 -0.085 0.000 0.832 345 Q CB -0.048 28.658 28.738 -0.053 0.000 0.897 345 Q HN 0.517 nan 8.270 nan 0.000 0.427 346 T N -4.144 110.287 114.554 -0.206 0.000 3.051 346 T HA 0.217 4.567 4.350 0.001 0.000 0.255 346 T C 1.288 175.912 174.700 -0.127 0.000 1.085 346 T CA 0.985 62.997 62.100 -0.146 0.000 1.109 346 T CB 0.434 69.215 68.868 -0.146 0.000 0.921 346 T HN 0.598 nan 8.240 nan 0.000 0.488 347 G N 1.202 109.893 108.800 -0.181 0.000 2.179 347 G HA2 -0.200 3.760 3.960 0.001 0.000 0.260 347 G HA3 -0.200 3.760 3.960 0.001 0.000 0.260 347 G C -0.212 174.653 174.900 -0.059 0.000 0.977 347 G CA 0.177 45.221 45.100 -0.093 0.000 0.641 347 G HN 0.612 nan 8.290 nan 0.000 0.533 348 D N 0.226 120.558 120.400 -0.112 0.000 2.344 348 D HA 0.500 5.141 4.640 0.001 0.000 0.244 348 D C 0.830 177.255 176.300 0.209 0.000 1.134 348 D CA 0.100 54.141 54.000 0.069 0.000 0.930 348 D CB 0.663 41.572 40.800 0.181 0.000 1.175 348 D HN 0.328 nan 8.370 nan 0.000 0.437 349 R N 1.241 121.952 120.500 0.352 0.000 2.670 349 R HA 0.399 4.740 4.340 0.001 0.000 0.289 349 R C -0.576 175.936 176.300 0.353 0.000 0.965 349 R CA -0.837 55.506 56.100 0.404 0.000 0.899 349 R CB 1.385 31.846 30.300 0.269 0.000 1.173 349 R HN 0.296 nan 8.270 nan 0.000 0.456 350 N N 1.689 120.555 118.700 0.276 0.000 2.321 350 N HA 0.308 5.049 4.740 0.001 0.000 0.299 350 N C -1.299 174.254 175.510 0.072 0.000 1.048 350 N CA -0.762 52.305 53.050 0.027 0.000 0.836 350 N CB 1.765 40.075 38.487 -0.296 0.000 1.269 350 N HN 0.627 nan 8.380 nan 0.000 0.486 351 N N -0.303 118.444 118.700 0.077 0.000 2.329 351 N HA 0.453 5.194 4.740 0.001 0.000 0.282 351 N C -1.509 174.066 175.510 0.108 0.000 1.198 351 N CA -0.803 52.283 53.050 0.060 0.000 0.790 351 N CB 2.164 40.736 38.487 0.143 0.000 1.579 351 N HN 0.435 nan 8.380 nan 0.000 0.475 352 Q N 0.222 120.057 119.800 0.059 0.000 2.391 352 Q HA 0.434 4.775 4.340 0.001 0.000 0.279 352 Q C -2.068 174.082 176.000 0.250 0.000 1.028 352 Q CA -0.902 54.993 55.803 0.153 0.000 0.836 352 Q CB 1.805 30.612 28.738 0.115 0.000 1.414 352 Q HN 0.782 nan 8.270 nan 0.000 0.397 353 Y N 0.249 120.664 120.300 0.192 0.000 2.470 353 Y HA 0.705 5.256 4.550 0.001 0.000 0.341 353 Y C -1.741 174.235 175.900 0.128 0.000 1.021 353 Y CA -0.948 57.276 58.100 0.206 0.000 1.025 353 Y CB 1.311 39.941 38.460 0.285 0.000 1.266 353 Y HN 0.639 nan 8.280 nan 0.000 0.448 354 K N 4.392 124.953 120.400 0.268 0.000 2.422 354 K HA 0.785 5.105 4.320 0.001 0.000 0.251 354 K C -1.903 174.859 176.600 0.270 0.000 0.933 354 K CA -0.734 55.667 56.287 0.189 0.000 0.798 354 K CB 2.075 34.692 32.500 0.196 0.000 1.238 354 K HN 0.685 nan 8.250 nan 0.000 0.428 355 I N 2.585 123.345 120.570 0.316 0.000 2.436 355 I HA 0.353 4.523 4.170 0.001 0.000 0.289 355 I C -0.786 175.513 176.117 0.302 0.000 1.010 355 I CA -0.620 60.861 61.300 0.301 0.000 1.098 355 I CB 1.431 39.634 38.000 0.339 0.000 1.266 355 I HN 0.759 nan 8.210 nan 0.000 0.434 356 T N 6.707 121.415 114.554 0.256 0.000 2.861 356 T HA 0.522 4.872 4.350 0.001 0.000 0.287 356 T C -0.681 174.170 174.700 0.252 0.000 1.003 356 T CA -0.498 61.769 62.100 0.278 0.000 0.977 356 T CB 2.162 71.171 68.868 0.234 0.000 0.996 356 T HN 0.315 nan 8.240 nan 0.000 0.448 357 L N 3.219 124.614 121.223 0.287 0.000 2.349 357 L HA 0.861 5.201 4.340 0.001 0.000 0.278 357 L C -1.044 176.003 176.870 0.294 0.000 0.996 357 L CA -0.538 54.451 54.840 0.249 0.000 0.825 357 L CB 0.934 43.121 42.059 0.214 0.000 1.243 357 L HN 0.860 nan 8.230 nan 0.000 0.412 358 A N 4.413 127.385 122.820 0.253 0.000 2.449 358 A HA 0.646 4.967 4.320 0.001 0.000 0.302 358 A C -1.216 176.471 177.584 0.171 0.000 1.048 358 A CA -0.555 51.645 52.037 0.272 0.000 0.708 358 A CB 1.959 21.138 19.000 0.299 0.000 1.274 358 A HN 0.621 nan 8.150 nan 0.000 0.410 359 Q N 0.958 120.838 119.800 0.133 0.000 2.271 359 Q HA 0.572 4.913 4.340 0.001 0.000 0.258 359 Q C -0.544 175.373 176.000 -0.139 0.000 0.936 359 Q CA 0.023 55.794 55.803 -0.054 0.000 0.909 359 Q CB 1.180 29.865 28.738 -0.088 0.000 1.253 359 Q HN 0.760 nan 8.270 nan 0.000 0.440 360 Q N 3.420 123.021 119.800 -0.331 0.000 2.421 360 Q HA 0.463 4.803 4.340 0.001 0.000 0.280 360 Q C -1.549 174.193 176.000 -0.431 0.000 1.085 360 Q CA -0.622 55.061 55.803 -0.199 0.000 0.807 360 Q CB 1.352 30.089 28.738 -0.000 0.000 1.405 360 Q HN 0.687 nan 8.270 nan 0.000 0.419 361 W N 4.480 125.823 121.300 0.072 0.000 2.538 361 W HA 0.324 4.984 4.660 0.001 0.000 0.322 361 W C -0.411 176.128 176.519 0.034 0.000 1.028 361 W CA -0.536 56.839 57.345 0.051 0.000 1.228 361 W CB 1.981 31.466 29.460 0.041 0.000 1.356 361 W HN 0.638 nan 8.180 nan 0.000 0.452 362 Q N 1.266 121.167 119.800 0.168 0.000 2.451 362 Q HA 0.631 4.971 4.340 0.001 0.000 0.281 362 Q C -0.910 175.140 176.000 0.083 0.000 1.099 362 Q CA -0.845 55.018 55.803 0.099 0.000 0.806 362 Q CB 1.888 30.652 28.738 0.044 0.000 1.419 362 Q HN 0.418 nan 8.270 nan 0.000 0.427 363 A N 0.925 123.779 122.820 0.056 0.000 3.048 363 A HA 0.602 4.923 4.320 0.001 0.000 0.264 363 A C 0.529 178.147 177.584 0.056 0.000 1.796 363 A CA 0.671 52.741 52.037 0.054 0.000 1.445 363 A CB -1.346 17.679 19.000 0.041 0.000 1.074 363 A HN 1.235 nan 8.150 nan 0.000 0.621 364 G N 0.538 109.371 108.800 0.056 0.000 2.369 364 G HA2 0.280 4.241 3.960 0.001 0.000 0.307 364 G HA3 0.280 4.241 3.960 0.001 0.000 0.307 364 G C -0.575 174.350 174.900 0.041 0.000 1.327 364 G CA 0.022 45.156 45.100 0.056 0.000 0.963 364 G HN 0.564 nan 8.290 nan 0.000 0.590 365 D N -0.992 119.429 120.400 0.036 0.000 2.501 365 D HA 0.385 5.026 4.640 0.001 0.000 0.226 365 D C 0.627 176.937 176.300 0.016 0.000 1.198 365 D CA 0.356 54.359 54.000 0.005 0.000 0.830 365 D CB 0.753 41.545 40.800 -0.013 0.000 1.014 365 D HN 0.502 nan 8.370 nan 0.000 0.496 366 S N -0.068 115.668 115.700 0.060 0.000 2.593 366 S HA 0.400 4.870 4.470 0.001 0.000 0.297 366 S C 0.869 175.506 174.600 0.060 0.000 1.112 366 S CA -0.841 57.416 58.200 0.095 0.000 1.043 366 S CB 1.245 64.565 63.200 0.200 0.000 1.054 366 S HN 0.192 nan 8.310 nan 0.000 0.516 367 I N 2.615 123.179 120.570 -0.009 0.000 2.916 367 I HA 0.023 4.193 4.170 0.001 0.000 0.267 367 I C 0.395 176.413 176.117 -0.164 0.000 1.263 367 I CA 1.078 62.296 61.300 -0.136 0.000 1.471 367 I CB 0.083 37.934 38.000 -0.248 0.000 1.089 367 I HN 0.770 nan 8.210 nan 0.000 0.468 368 W N 0.247 121.611 121.300 0.106 0.000 3.278 368 W HA 0.220 4.880 4.660 0.001 0.000 0.308 368 W C 1.117 177.732 176.519 0.160 0.000 1.253 368 W CA -0.530 56.932 57.345 0.195 0.000 1.759 368 W CB 0.086 29.680 29.460 0.224 0.000 1.093 368 W HN -0.107 nan 8.180 nan 0.000 0.648 369 S N 2.176 118.018 115.700 0.236 0.000 2.531 369 S HA 0.378 4.848 4.470 0.001 0.000 0.279 369 S C 0.238 174.806 174.600 -0.053 0.000 1.305 369 S CA -0.249 58.022 58.200 0.117 0.000 1.058 369 S CB 0.565 63.815 63.200 0.084 0.000 0.899 369 S HN -0.008 nan 8.310 nan 0.000 0.493 370 R N 2.374 122.782 120.500 -0.153 0.000 2.771 370 R HA 0.540 4.880 4.340 0.001 0.000 0.274 370 R C -2.780 173.440 176.300 -0.133 0.000 0.987 370 R CA -2.233 53.678 56.100 -0.316 0.000 0.908 370 R CB 0.618 30.390 30.300 -0.880 0.000 1.213 370 R HN 0.389 nan 8.270 nan 0.000 0.468 371 P HA 0.322 nan 4.420 nan 0.000 0.271 371 P C -1.097 176.172 177.300 -0.051 0.000 1.244 371 P CA -0.355 62.688 63.100 -0.095 0.000 0.793 371 P CB 0.747 32.419 31.700 -0.047 0.000 0.984 372 A N 1.265 124.070 122.820 -0.025 0.000 2.520 372 A HA 0.687 5.008 4.320 0.001 0.000 0.298 372 A C -0.864 176.784 177.584 0.107 0.000 1.051 372 A CA -0.707 51.360 52.037 0.050 0.000 0.690 372 A CB 1.094 20.107 19.000 0.021 0.000 1.281 372 A HN 0.429 nan 8.150 nan 0.000 0.402 373 I N 1.761 122.453 120.570 0.204 0.000 2.436 373 I HA 0.498 4.668 4.170 0.001 0.000 0.289 373 I C -0.110 176.229 176.117 0.369 0.000 1.010 373 I CA -0.473 60.972 61.300 0.243 0.000 1.098 373 I CB 2.052 40.177 38.000 0.209 0.000 1.266 373 I HN 0.739 nan 8.210 nan 0.000 0.434 374 R N 6.492 127.192 120.500 0.334 0.000 2.803 374 R HA 0.751 5.091 4.340 0.001 0.000 0.276 374 R C -0.963 175.590 176.300 0.421 0.000 0.978 374 R CA -0.778 55.550 56.100 0.380 0.000 0.939 374 R CB 2.711 33.223 30.300 0.353 0.000 1.179 374 R HN 0.589 nan 8.270 nan 0.000 0.472 375 I N -0.428 120.387 120.570 0.409 0.000 2.466 375 I HA 0.684 4.854 4.170 0.001 0.000 0.289 375 I C -0.971 175.348 176.117 0.336 0.000 1.026 375 I CA -0.877 60.605 61.300 0.303 0.000 1.078 375 I CB 1.415 39.590 38.000 0.292 0.000 1.249 375 I HN 0.582 nan 8.210 nan 0.000 0.429 376 F N 3.672 123.797 119.950 0.292 0.000 2.692 376 F HA 0.998 5.525 4.527 0.001 0.000 0.320 376 F C -1.148 174.880 175.800 0.380 0.000 1.123 376 F CA -1.257 56.918 58.000 0.290 0.000 0.961 376 F CB 1.529 40.685 39.000 0.260 0.000 1.383 376 F HN 0.687 nan 8.300 nan 0.000 0.483 377 A N 0.936 124.154 122.820 0.663 0.000 2.437 377 A HA 0.708 5.028 4.320 0.001 0.000 0.293 377 A C -1.275 176.720 177.584 0.685 0.000 1.038 377 A CA -0.558 51.881 52.037 0.670 0.000 0.708 377 A CB 1.212 20.499 19.000 0.478 0.000 1.251 377 A HN 0.830 nan 8.150 nan 0.000 0.409 378 T N 1.772 116.780 114.554 0.758 0.000 2.856 378 T HA 0.606 4.956 4.350 0.001 0.000 0.283 378 T C -1.462 173.620 174.700 0.638 0.000 1.008 378 T CA -0.116 62.352 62.100 0.613 0.000 0.997 378 T CB 1.027 70.228 68.868 0.556 0.000 0.992 378 T HN 0.602 nan 8.240 nan 0.000 0.454 379 Y N 1.813 122.320 120.300 0.345 0.000 2.391 379 Y HA 0.668 5.219 4.550 0.001 0.000 0.341 379 Y C -1.105 174.829 175.900 0.058 0.000 0.965 379 Y CA -1.083 57.152 58.100 0.225 0.000 1.067 379 Y CB 1.135 39.700 38.460 0.174 0.000 1.199 379 Y HN 0.797 nan 8.280 nan 0.000 0.450 380 A N 5.494 127.783 122.820 -0.886 0.000 2.393 380 A HA 0.743 5.064 4.320 0.001 0.000 0.306 380 A C -1.734 175.239 177.584 -1.018 0.000 1.050 380 A CA -0.871 50.695 52.037 -0.785 0.000 0.724 380 A CB 1.425 19.990 19.000 -0.725 0.000 1.248 380 A HN 0.598 nan 8.150 nan 0.000 0.424 381 K N 1.714 121.570 120.400 -0.907 0.000 2.397 381 K HA 0.708 5.029 4.320 0.001 0.000 0.253 381 K C -1.501 174.883 176.600 -0.360 0.000 0.932 381 K CA -0.381 55.405 56.287 -0.835 0.000 0.795 381 K CB 0.919 32.896 32.500 -0.872 0.000 1.159 381 K HN 0.892 nan 8.250 nan 0.000 0.424 382 W N 1.502 122.632 121.300 -0.282 0.000 3.031 382 W HA 0.630 5.291 4.660 0.001 0.000 0.337 382 W C -1.364 175.112 176.519 -0.071 0.000 1.187 382 W CA -0.836 56.420 57.345 -0.147 0.000 1.166 382 W CB 1.188 30.564 29.460 -0.140 0.000 1.437 382 W HN 0.556 nan 8.180 nan 0.000 0.551 383 D N 1.202 121.727 120.400 0.208 0.000 2.358 383 D HA 0.216 4.857 4.640 0.001 0.000 0.253 383 D C -1.311 175.075 176.300 0.143 0.000 1.288 383 D CA -0.231 53.847 54.000 0.131 0.000 0.950 383 D CB 0.930 41.789 40.800 0.098 0.000 1.197 383 D HN 0.490 nan 8.370 nan 0.000 0.550 384 E N 3.150 123.436 120.200 0.145 0.000 2.081 384 E HA 0.211 4.562 4.350 0.001 0.000 0.276 384 E C 0.544 177.157 176.600 0.022 0.000 0.950 384 E CA -0.748 55.660 56.400 0.013 0.000 0.776 384 E CB 1.677 31.330 29.700 -0.078 0.000 1.094 384 E HN 0.183 nan 8.360 nan 0.000 0.402 385 K N 2.262 122.698 120.400 0.060 0.000 2.400 385 K HA 0.053 4.374 4.320 0.001 0.000 0.194 385 K C 0.319 177.050 176.600 0.219 0.000 1.033 385 K CA 0.509 56.884 56.287 0.146 0.000 1.021 385 K CB 0.361 32.984 32.500 0.204 0.000 0.808 385 K HN 0.592 nan 8.250 nan 0.000 0.505 386 W N -0.973 120.324 121.300 -0.006 0.000 3.042 386 W HA 0.647 5.308 4.660 0.001 0.000 0.342 386 W C -0.744 175.722 176.519 -0.088 0.000 1.240 386 W CA -1.112 56.205 57.345 -0.047 0.000 1.166 386 W CB 0.651 30.067 29.460 -0.073 0.000 1.469 386 W HN -0.079 nan 8.180 nan 0.000 0.579 387 G N 0.178 109.047 108.800 0.115 0.000 2.623 387 G HA2 0.545 4.506 3.960 0.001 0.000 0.290 387 G HA3 0.545 4.506 3.960 0.001 0.000 0.290 387 G C -2.684 172.255 174.900 0.066 0.000 1.437 387 G CA -1.019 44.001 45.100 -0.134 0.000 0.798 387 G HN 0.422 nan 8.290 nan 0.000 0.488 388 Y N 0.179 120.584 120.300 0.175 0.000 2.319 388 Y HA 0.359 4.910 4.550 0.001 0.000 0.328 388 Y C 1.415 177.402 175.900 0.144 0.000 1.133 388 Y CA -0.207 58.017 58.100 0.206 0.000 1.265 388 Y CB 0.949 39.498 38.460 0.148 0.000 1.218 388 Y HN 0.251 nan 8.280 nan 0.000 0.508 389 I N 4.037 124.793 120.570 0.309 0.000 2.769 389 I HA -0.097 4.074 4.170 0.001 0.000 0.285 389 I C 0.407 176.629 176.117 0.176 0.000 1.173 389 I CA 0.383 61.809 61.300 0.209 0.000 1.389 389 I CB 0.096 38.217 38.000 0.202 0.000 1.404 389 I HN 0.445 nan 8.210 nan 0.000 0.544 390 K N 6.075 126.553 120.400 0.129 0.000 2.228 390 K HA 0.032 4.353 4.320 0.001 0.000 0.284 390 K C -0.087 176.559 176.600 0.077 0.000 1.088 390 K CA -0.351 55.992 56.287 0.095 0.000 0.941 390 K CB 0.101 32.645 32.500 0.072 0.000 1.158 390 K HN 0.420 nan 8.250 nan 0.000 0.438 391 D N 4.256 124.702 120.400 0.077 0.000 2.545 391 D HA 0.167 4.807 4.640 0.001 0.000 0.227 391 D C 0.992 177.319 176.300 0.045 0.000 1.150 391 D CA 1.147 55.184 54.000 0.061 0.000 1.046 391 D CB -0.076 40.763 40.800 0.066 0.000 1.098 391 D HN 0.772 nan 8.370 nan 0.000 0.502 392 G N 3.915 112.739 108.800 0.040 0.000 4.766 392 G HA2 -0.448 3.513 3.960 0.001 0.000 0.314 392 G HA3 -0.448 3.513 3.960 0.001 0.000 0.314 392 G C 0.906 175.824 174.900 0.030 0.000 1.427 392 G CA 0.515 45.634 45.100 0.032 0.000 1.024 392 G HN 0.554 nan 8.290 nan 0.000 0.754 393 D N 0.291 120.708 120.400 0.028 0.000 2.461 393 D HA 0.160 4.800 4.640 0.001 0.000 0.266 393 D C 0.639 176.952 176.300 0.022 0.000 1.085 393 D CA 0.216 54.230 54.000 0.023 0.000 0.887 393 D CB 0.175 40.986 40.800 0.018 0.000 1.309 393 D HN 0.328 nan 8.370 nan 0.000 0.498 394 N N 0.798 119.513 118.700 0.025 0.000 2.529 394 N HA 0.219 4.960 4.740 0.001 0.000 0.278 394 N C -0.626 174.904 175.510 0.034 0.000 1.146 394 N CA -0.160 52.903 53.050 0.022 0.000 0.980 394 N CB 1.298 39.799 38.487 0.024 0.000 1.124 394 N HN 0.092 nan 8.380 nan 0.000 0.458 395 I N 0.462 121.045 120.570 0.020 0.000 2.396 395 I HA 0.101 4.271 4.170 0.001 0.000 0.292 395 I C 1.035 177.172 176.117 0.034 0.000 0.999 395 I CA 0.024 61.347 61.300 0.038 0.000 1.310 395 I CB 1.163 39.166 38.000 0.004 0.000 1.404 395 I HN 0.347 nan 8.210 nan 0.000 0.496 396 S N 4.683 120.447 115.700 0.107 0.000 2.669 396 S HA 0.394 4.865 4.470 0.001 0.000 0.270 396 S C 1.236 175.892 174.600 0.093 0.000 1.225 396 S CA -0.448 57.830 58.200 0.130 0.000 0.991 396 S CB 0.736 64.081 63.200 0.242 0.000 0.987 396 S HN 0.600 nan 8.310 nan 0.000 0.552 397 R N 0.226 120.720 120.500 -0.011 0.000 2.276 397 R HA 0.078 4.419 4.340 0.001 0.000 0.203 397 R C -0.377 175.893 176.300 -0.051 0.000 1.017 397 R CA 0.558 56.578 56.100 -0.135 0.000 1.010 397 R CB -0.102 29.989 30.300 -0.348 0.000 0.900 397 R HN 0.525 nan 8.270 nan 0.000 0.469 398 Y N 0.315 120.755 120.300 0.233 0.000 2.310 398 Y HA 0.421 4.972 4.550 0.001 0.000 0.326 398 Y C 0.565 176.613 175.900 0.246 0.000 1.151 398 Y CA -0.929 57.290 58.100 0.199 0.000 1.195 398 Y CB 1.024 39.551 38.460 0.111 0.000 1.210 398 Y HN -0.032 nan 8.280 nan 0.000 0.483 399 A N 1.608 124.595 122.820 0.277 0.000 2.322 399 A HA 0.973 5.293 4.320 0.001 0.000 0.327 399 A C -1.015 176.655 177.584 0.142 0.000 1.134 399 A CA -0.278 51.850 52.037 0.152 0.000 0.831 399 A CB 1.013 19.953 19.000 -0.101 0.000 1.288 399 A HN 0.914 nan 8.150 nan 0.000 0.472 400 A N -0.300 122.615 122.820 0.157 0.000 2.574 400 A HA 0.757 5.077 4.320 0.001 0.000 0.297 400 A C -0.089 177.589 177.584 0.157 0.000 1.062 400 A CA 0.001 52.113 52.037 0.125 0.000 0.686 400 A CB 0.735 19.802 19.000 0.111 0.000 1.285 400 A HN 2.420 nan 8.150 nan 0.000 0.403 401 A N 0.951 123.846 122.820 0.125 0.000 2.483 401 A HA 0.479 4.800 4.320 0.001 0.000 0.238 401 A C 1.314 178.971 177.584 0.121 0.000 1.070 401 A CA 0.730 52.854 52.037 0.145 0.000 0.770 401 A CB -0.412 18.650 19.000 0.104 0.000 1.008 401 A HN 1.167 nan 8.150 nan 0.000 0.497 402 T N 1.888 116.514 114.554 0.121 0.000 2.699 402 T HA -0.244 4.106 4.350 0.001 0.000 0.268 402 T C 1.768 176.511 174.700 0.072 0.000 1.036 402 T CA 2.346 64.498 62.100 0.086 0.000 1.147 402 T CB -0.509 68.405 68.868 0.076 0.000 0.862 402 T HN 0.973 nan 8.240 nan 0.000 0.446 403 N N 2.239 120.981 118.700 0.071 0.000 2.188 403 N HA -0.075 4.666 4.740 0.001 0.000 0.184 403 N C 0.881 176.422 175.510 0.051 0.000 1.018 403 N CA 0.860 53.944 53.050 0.057 0.000 0.858 403 N CB -0.822 37.698 38.487 0.054 0.000 0.989 403 N HN 0.429 nan 8.380 nan 0.000 0.426 404 S N -0.920 114.814 115.700 0.055 0.000 2.544 404 S HA 0.217 4.688 4.470 0.001 0.000 0.290 404 S C 1.436 176.063 174.600 0.046 0.000 1.276 404 S CA -0.352 57.877 58.200 0.047 0.000 1.075 404 S CB 0.577 63.806 63.200 0.050 0.000 0.849 404 S HN 0.483 nan 8.310 nan 0.000 0.494 405 G N 3.115 111.938 108.800 0.038 0.000 2.621 405 G HA2 -0.066 3.895 3.960 0.001 0.000 0.215 405 G HA3 -0.066 3.895 3.960 0.001 0.000 0.215 405 G C 0.458 175.380 174.900 0.038 0.000 1.127 405 G CA 0.097 45.219 45.100 0.036 0.000 0.747 405 G HN 0.830 nan 8.290 nan 0.000 0.561 406 I N 0.549 121.145 120.570 0.044 0.000 2.634 406 I HA 0.072 4.243 4.170 0.001 0.000 0.284 406 I C 0.785 176.936 176.117 0.057 0.000 1.124 406 I CA -0.195 61.134 61.300 0.048 0.000 1.417 406 I CB 1.315 39.347 38.000 0.054 0.000 1.396 406 I HN -0.079 nan 8.210 nan 0.000 0.571 407 S N 4.516 120.249 115.700 0.055 0.000 2.414 407 S HA 0.236 4.706 4.470 0.001 0.000 0.290 407 S C 0.098 174.742 174.600 0.074 0.000 1.160 407 S CA -0.604 57.630 58.200 0.058 0.000 1.069 407 S CB -0.368 62.862 63.200 0.049 0.000 1.012 407 S HN 0.759 nan 8.310 nan 0.000 0.510 408 T N 1.918 116.517 114.554 0.075 0.000 2.905 408 T HA 0.447 4.797 4.350 0.001 0.000 0.283 408 T C 0.557 175.296 174.700 0.065 0.000 1.031 408 T CA -0.935 61.219 62.100 0.090 0.000 1.002 408 T CB 0.881 69.805 68.868 0.093 0.000 1.200 408 T HN 0.499 nan 8.240 nan 0.000 0.560 409 N N -0.340 118.399 118.700 0.065 0.000 2.276 409 N HA 0.094 4.835 4.740 0.001 0.000 0.212 409 N C 0.225 175.714 175.510 -0.035 0.000 1.127 409 N CA -0.399 52.666 53.050 0.026 0.000 0.834 409 N CB -0.188 38.328 38.487 0.048 0.000 1.014 409 N HN 0.508 nan 8.380 nan 0.000 0.491 410 S N 0.579 116.252 115.700 -0.045 0.000 2.560 410 S HA 0.127 4.598 4.470 0.001 0.000 0.284 410 S C 0.988 175.566 174.600 -0.036 0.000 1.327 410 S CA -0.379 57.767 58.200 -0.091 0.000 1.055 410 S CB 0.629 63.797 63.200 -0.055 0.000 0.868 410 S HN 0.400 nan 8.310 nan 0.000 0.506 411 R N 3.122 123.591 120.500 -0.051 0.000 2.317 411 R HA 0.276 4.616 4.340 0.001 0.000 0.208 411 R C 1.564 178.031 176.300 0.278 0.000 0.914 411 R CA 0.428 56.557 56.100 0.049 0.000 1.060 411 R CB -0.376 29.794 30.300 -0.217 0.000 1.015 411 R HN 0.949 nan 8.270 nan 0.000 0.498 412 G N 1.335 110.245 108.800 0.183 0.000 2.539 412 G HA2 -0.309 3.651 3.960 0.001 0.000 0.256 412 G HA3 -0.309 3.651 3.960 0.001 0.000 0.256 412 G C -1.014 174.013 174.900 0.211 0.000 1.233 412 G CA 0.045 45.250 45.100 0.175 0.000 0.936 412 G HN 0.342 nan 8.290 nan 0.000 0.571 413 D N 0.393 120.834 120.400 0.068 0.000 2.440 413 D HA 0.659 5.299 4.640 0.001 0.000 0.239 413 D C -0.055 176.081 176.300 -0.273 0.000 1.084 413 D CA 0.734 54.682 54.000 -0.087 0.000 0.843 413 D CB 1.312 42.087 40.800 -0.041 0.000 1.097 413 D HN 0.755 nan 8.370 nan 0.000 0.531 414 S N 2.760 118.010 115.700 -0.749 0.000 2.694 414 S HA 0.559 5.030 4.470 0.001 0.000 0.273 414 S C -2.240 171.470 174.600 -1.483 0.000 1.180 414 S CA -0.553 57.139 58.200 -0.847 0.000 0.864 414 S CB 1.066 63.955 63.200 -0.518 0.000 1.198 414 S HN 0.659 nan 8.310 nan 0.000 0.499 415 D N 0.366 120.073 120.400 -1.155 0.000 2.639 415 D HA 0.774 5.414 4.640 0.001 0.000 0.271 415 D C -0.972 175.019 176.300 -0.515 0.000 1.254 415 D CA -0.270 53.081 54.000 -1.081 0.000 0.810 415 D CB 1.360 41.815 40.800 -0.576 0.000 1.351 415 D HN 0.523 nan 8.370 nan 0.000 0.427 416 E N -0.900 119.093 120.200 -0.344 0.000 2.409 416 E HA 0.603 4.953 4.350 0.001 0.000 0.280 416 E C -1.859 174.844 176.600 0.172 0.000 1.079 416 E CA -0.825 55.606 56.400 0.052 0.000 0.840 416 E CB 1.258 31.087 29.700 0.216 0.000 1.309 416 E HN 0.593 nan 8.360 nan 0.000 0.447 417 W N 2.088 123.536 121.300 0.246 0.000 3.022 417 W HA 0.793 5.453 4.660 0.001 0.000 0.335 417 W C -1.335 175.472 176.519 0.479 0.000 1.133 417 W CA -0.542 57.029 57.345 0.378 0.000 1.219 417 W CB 0.673 30.380 29.460 0.413 0.000 1.409 417 W HN 0.681 nan 8.180 nan 0.000 0.507 418 T N 0.218 115.077 114.554 0.508 0.000 2.887 418 T HA 0.886 5.237 4.350 0.001 0.000 0.292 418 T C -1.080 173.941 174.700 0.536 0.000 1.087 418 T CA -0.602 61.653 62.100 0.257 0.000 1.009 418 T CB 2.532 71.587 68.868 0.312 0.000 1.203 418 T HN 0.862 nan 8.240 nan 0.000 0.518 419 F N -2.301 117.777 119.950 0.213 0.000 2.693 419 F HA 0.910 5.438 4.527 0.001 0.000 0.309 419 F C -0.231 175.431 175.800 -0.229 0.000 1.129 419 F CA -0.476 57.525 58.000 0.002 0.000 0.948 419 F CB 1.258 40.358 39.000 0.165 0.000 1.315 419 F HN 1.155 nan 8.300 nan 0.000 0.447 420 G N -0.091 108.258 108.800 -0.752 0.000 2.323 420 G HA2 0.697 4.657 3.960 0.001 0.000 0.291 420 G HA3 0.697 4.657 3.960 0.001 0.000 0.291 420 G C -2.364 172.285 174.900 -0.419 0.000 1.278 420 G CA -0.269 44.606 45.100 -0.375 0.000 0.860 420 G HN 1.568 nan 8.290 nan 0.000 0.504 421 A N -0.693 122.131 122.820 0.007 0.000 2.401 421 A HA 0.932 5.253 4.320 0.001 0.000 0.310 421 A C -0.489 177.258 177.584 0.272 0.000 1.075 421 A CA -0.299 51.844 52.037 0.176 0.000 0.746 421 A CB 2.149 21.250 19.000 0.168 0.000 1.277 421 A HN 0.970 nan 8.150 nan 0.000 0.425 422 Q N 0.479 120.468 119.800 0.314 0.000 2.472 422 Q HA 0.605 4.946 4.340 0.001 0.000 0.281 422 Q C -1.863 174.246 176.000 0.182 0.000 0.997 422 Q CA -0.707 55.243 55.803 0.245 0.000 0.828 422 Q CB 2.001 30.915 28.738 0.293 0.000 1.443 422 Q HN 1.018 nan 8.270 nan 0.000 0.390 423 M N 0.495 120.164 119.600 0.115 0.000 2.602 423 M HA 0.687 5.167 4.480 0.001 0.000 0.312 423 M C -1.258 175.067 176.300 0.043 0.000 1.181 423 M CA -0.316 55.029 55.300 0.074 0.000 0.910 423 M CB 2.081 34.702 32.600 0.035 0.000 1.723 423 M HN 0.506 nan 8.290 nan 0.000 0.459 424 E N 2.227 122.429 120.200 0.003 0.000 2.331 424 E HA 0.792 5.142 4.350 0.001 0.000 0.275 424 E C -2.073 174.437 176.600 -0.149 0.000 0.895 424 E CA -0.810 55.557 56.400 -0.054 0.000 0.753 424 E CB 2.402 32.126 29.700 0.039 0.000 1.216 424 E HN 0.944 nan 8.360 nan 0.000 0.434 425 I N 3.583 124.028 120.570 -0.208 0.000 2.842 425 I HA 0.525 4.696 4.170 0.001 0.000 0.297 425 I C -2.121 174.043 176.117 0.078 0.000 1.380 425 I CA -0.700 60.513 61.300 -0.145 0.000 1.018 425 I CB 1.201 39.197 38.000 -0.006 0.000 1.311 425 I HN 0.717 nan 8.210 nan 0.000 0.439 426 W N 5.777 127.242 121.300 0.276 0.000 2.915 426 W HA 0.811 5.471 4.660 0.001 0.000 0.337 426 W C -1.755 174.937 176.519 0.288 0.000 1.102 426 W CA -1.009 56.471 57.345 0.225 0.000 1.224 426 W CB -0.112 29.471 29.460 0.205 0.000 1.416 426 W HN 0.672 nan 8.180 nan 0.000 0.503 427 W N 0.000 121.456 121.300 0.260 0.000 2.388 427 W HA 0.000 4.660 4.660 0.001 0.000 0.303 427 W CA 0.000 57.448 57.345 0.172 0.000 1.226 427 W CB 0.000 29.460 29.460 0.000 0.000 1.126 427 W HN 0.000 nan 8.180 nan 0.000 0.535